UNC 0631

Base Information

• Chemical Name: UNC 0631
• CAS No.: 1320288-19-4
• Molecular Formula: C₃₇H₆₁N₇O₂
• Molecular Weight: 635.937
• Mol file: 1320288-19-4.mol

Synonyms:UNC 0631;UNC0631/UNC-0631;N-[1-(CyclohexylMethyl)-4-piperidinyl]-2-[hexahydro-4-(1-Methylethyl)-1H-1,4-diazepin-1-yl]-6-Methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinaMine;N-[1-(Cyclohexylmethyl)-4-piperidinyl]-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine UNC0631;UNC 0631, >=98%;N-(1-(cyclohexylmethyl)piperidin-4- yl)-2-(4-isopropyl-1,4-diazepan-1-yl)- 6-methoxy-7-(3-(piperidin-1- yl)propoxy)quinazolin-4-amine

Chemical Property of UNC 0631

Chemical Property:

• Boiling Point: 763.4±70.0 °C(Predicted)
• PKA: 9.34±0.70(Predicted)
• PSA: 72.46000
• Density: 1.114±0.06 g/cm3(Predicted)
• LogP: 5.57090
• Solubility.: insoluble in H2O; ≥12.66 mg/mL in EtOH with ultrasonic; ≥18.35 mg/mL in DMSO with gentle warming

Purity/Quality:

98% min ^*data from raw suppliers

N-[1-(Cyclohexylmethyl)-4-piperidinyl]-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: UNC0631 is a potent and selective inhibitor of G9a activity in vitro (IC50 = 4 nM) and G9a/GLP-mediated dimethylation of histone 3 on lysine 9 in MDA-MB-231 cells (IC50 = 25 nM). It potently inhibits G9a/GLP activity in a variety of cancer cell lines as well as in the human fetal lung IMR-90 cell line.[Cayman Chemical] N-[1-(Cyclohexylmethyl)-4-piperidinyl]-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine, is a selective histone lysine methyltransferase (HMTase) inhibitor for G9a and GLP.

Technology Process of UNC 0631

There total 9 articles about UNC 0631 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C29H44ClN5O2 + 1-isopropyl-1,4-diazepane (59039-61-1) → N-(1-(cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine (1320288-19-4)

Guidance literature:

With trifluoroacetic acid; In isopropyl alcohol; at 160 ℃; for 0.25h; Microwave irradiation;

DOI:10.1021/jm200903z

Reference yield:

methyl 5-methoxy-2-nitro-4-(3-(piperidin-1-yl)propoxy)benzoate (927173-22-6) → N-(1-(cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine (1320288-19-4)

Guidance literature:

Multi-step reaction with 6 steps

1: ammonium acetate; water; iron / ethyl acetate / Reflux

2: acetic acid / water / 20 °C

3: water; sodium hydroxide / methanol / 3 h / Reflux

4: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux

5: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C

6: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

With ammonium acetate; water; iron; acetic acid; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; N,N-diethylaniline; sodium hydroxide; trichlorophosphate; In tetrahydrofuran; methanol; water; ethyl acetate; isopropyl alcohol;

DOI:10.1021/jm200903z

Reference yield:

methyl 2-amino-5-methoxy-4-(3-(piperidin-1-yl)propoxy)benzoate (574738-68-4) → N-(1-(cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine (1320288-19-4)

Guidance literature:

Multi-step reaction with 5 steps

1: acetic acid / water / 20 °C

2: water; sodium hydroxide / methanol / 3 h / Reflux

3: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux

4: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C

5: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

With water; acetic acid; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; N,N-diethylaniline; sodium hydroxide; trichlorophosphate; In tetrahydrofuran; methanol; water; isopropyl alcohol;

DOI:10.1021/jm200903z

upstream raw materials:

methyl 2-amino-5-methoxy-4-(3-(piperidin-1-yl)propoxy)benzoate

methyl 5-methoxy-2-nitro-4-(3-(piperidin-1-yl)propoxy)benzoate

C₁₇H₂₁Cl₂N₃O₂

1-isopropyl-1,4-diazepane

Refernces