(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

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 CID: 146625139
• Molecular Formula: C₃₇H₃₇ClF₂N₆O₄
• Molecular Weight: 703.19 g/mol
• Exact Mass: 702.25
• 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
• SMILES: 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
• InChI: 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
• InChIKey: FZYFSKLMXFEQJX-QFIPXVFZSA-N
• XLogP: 7.65
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.19
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 146625139 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.