Name: 2-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide
SKU: 383432-38-0

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Basic Information

Molecular Structure:
CAS No.:	383432-38-0
Name:	2-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide
Article Data:	5

Formula:	C₂₇H₂₇N₅O₃
Molecular Weight:	469.543
Synonyms:	acetamide, 2-methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]-;
Density:	1.251 g/cm³
Boiling Point:	687.304 °C at 760 mmHg
Flash Point:	369.468 °C
PSA:	98.26000
LogP:	5.41720

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Specification

This chemical is an organic compound with the formula C₂₇H₂₇N₅O₃. The systematic name of this chemical is 2-methoxy-N-{(2E)-3-[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-6-yl]prop-2-en-1-yl}acetamide. With the CAS registry number 383432-38-0, it is also named as acetamide, 2-methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]-. In addition, it is an orally available, small molecule, potent HER-2 tyrosine kinase inhibitor under development for the treatment of advanced HER2-overexpressing cancers.

The other characteristics of 2-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide can be summarized as: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 146; (8)ACD/KOC (pH 7.4): 332; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 98.26 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 138.995 cm³; (15)Molar Volume: 375.192 cm³; (16)Polarizability: 55.102×10^-24cm³; (17)Surface Tension: 56.425 dyne/cm; (18)Density: 1.251 g/cm³; (19)Flash Point: 369.468 °C; (20)Enthalpy of Vaporization: 100.766 kJ/mol; (21)Boiling Point: 687.304 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(NC/C=C/c4cc1c(ncnc1Nc3cc(c(Oc2ccc(nc2)C)cc3)C)cc4)COC
(2)InChI: InChI=1/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
(3)InChIKey: LLVZBTWPGQVVLW-SNAWJCMRBB