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| CAS No.: | 859212-16-1 |
|---|---|
| Name: | Bafetinib |
| Molecular Structure: | |
 |
|
| Formula: | C30H31F3N8O |
| Molecular Weight: | 576.62 |
| Synonyms: | N-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide;benzamide, N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)-;INNO-406; |
| Density: | 1.36 g/cm3 |
| Melting Point: | 166-168°C |
| PSA: | 99.17000 |
| LogP: | 5.47650 |
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Specification
The 4-[[(3S)-3-Dimethylaminopyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide, with the cas registry number 859212-16-1, has the systematic name of N-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide. And the molecular formula of the chemical is C30H31F3N8O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.18; (7)ACD/KOC (pH 5.5): 1.26; (8)ACD/KOC (pH 7.4): 37.5; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 81.59 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 151.83 cm3; (15)Molar Volume: 421.2 cm3; (16)Polarizability: 60.19×10-24cm3; (17)Surface Tension: 67 dyne/cm; (18)Density: 1.36 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c4cc(C(=O)Nc3ccc(c(Nc2nc(c1cncnc1)ccn2)c3)C)ccc4CN5CC[C@H](N(C)C)C5
(2)InChI: InChI=1/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
(3)InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVBE