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

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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).