6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C36H35ClF4N4O3S — CID 170967650

IUPAC6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(OC(C)(C)C)nc(SC)nc4c3F)n2)cc1
InChIInChI=1S/C36H35ClF4N4O3S/c1-20-16-27(45(18-21-8-12-23(46-5)13-9-21)19-22-10-14-24(47-6)15-11-22)42-32(29(20)36(39,40)41)28-26(37)17-25-31(30(28)38)43-34(49-7)44-33(25)48-35(2,3)4/h8-17H,18-19H2,1-7H3
InChIKeyUIBRIKCMOXURDQ-UHFFFAOYSA-N
MW715.21 g/mol
LogP9.93
Rot. Bonds10

About 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170967650) has the molecular formula C36H35ClF4N4O3S and a molecular weight of 715.21 g/mol. Its IUPAC name is 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170967650
Molecular FormulaC36H35ClF4N4O3S
Molecular Weight715.21 g/mol
Exact Mass714.21
IUPAC Name6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(OC(C)(C)C)nc(SC)nc4c3F)n2)cc1
InChIInChI=1S/C36H35ClF4N4O3S/c1-20-16-27(45(18-21-8-12-23(46-5)13-9-21)19-22-10-14-24(47-6)15-11-22)42-32(29(20)36(39,40)41)28-26(37)17-25-31(30(28)38)43-34(49-7)44-33(25)48-35(2,3)4/h8-17H,18-19H2,1-7H3
InChIKeyUIBRIKCMOXURDQ-UHFFFAOYSA-N
XLogP9.93
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.21
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,4-dichloro-8-fluoropyrido[4,3-d]pyrimidin-7-yl)-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166453927
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146624874
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one
CID 170624140
2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide
CID 164875811
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453910
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 170793416
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146624972
1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile
CID 172556387
6-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 172607469
tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]cyclobutyl]carbamate
CID 175997520
tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156692623

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170967650) is 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(OC(C)(C)C)nc(SC)nc4c3F)n2)cc1.
What is the InChIKey of 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UIBRIKCMOXURDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF4N4O3S/c1-20-16-27(45(18-21-8-12-23(46-5)13-9-21)19-22-10-14-24(47-6)15-11-22)42-32(29(20)36(39,40)41)28-26(37)17-25-31(30(28)38)43-34(49-7)44-33(25)48-35(2,3)4/h8-17H,18-19H2,1-7H3.
What are the key properties of 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 715.21 g/mol, XLogP of 9.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170967650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).