(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C37H37ClF2N6O4 — CID 146625139

IUPAC(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C37H37ClF2N6O4/c1-21-16-30(45(19-24-6-10-26(49-4)11-7-24)20-25-8-12-27(50-5)13-9-25)41-33(23(21)3)31-29(38)17-28-34(32(31)39)42-36(40)43-35(28)46-15-14-44(37(47)48)18-22(46)2/h6-13,16-17,22H,14-15,18-20H2,1-5H3,(H,47,48)/t22-/m0/s1
InChIKeyFZYFSKLMXFEQJX-QFIPXVFZSA-N
MW703.19 g/mol
LogP7.65
Rot. Bonds9

About (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146625139) has the molecular formula C37H37ClF2N6O4 and a molecular weight of 703.19 g/mol. Its IUPAC name is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146625139
Molecular FormulaC37H37ClF2N6O4
Molecular Weight703.19 g/mol
Exact Mass702.25
IUPAC Name(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C37H37ClF2N6O4/c1-21-16-30(45(19-24-6-10-26(49-4)11-7-24)20-25-8-12-27(50-5)13-9-25)41-33(23(21)3)31-29(38)17-28-34(32(31)39)42-36(40)43-35(28)46-15-14-44(37(47)48)18-22(46)2/h6-13,16-17,22H,14-15,18-20H2,1-5H3,(H,47,48)/t22-/m0/s1
InChIKeyFZYFSKLMXFEQJX-QFIPXVFZSA-N
XLogP7.65
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146625139) is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1.
What is the InChIKey of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is FZYFSKLMXFEQJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H37ClF2N6O4/c1-21-16-30(45(19-24-6-10-26(49-4)11-7-24)20-25-8-12-27(50-5)13-9-25)41-33(23(21)3)31-29(38)17-28-34(32(31)39)42-36(40)43-35(28)46-15-14-44(37(47)48)18-22(46)2/h6-13,16-17,22H,14-15,18-20H2,1-5H3,(H,47,48)/t22-/m0/s1.
What are the key properties of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 703.19 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3,4-dimethyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146625139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).