(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

C37H34ClF5N6O4 — CID 146624874

IUPAC(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C37H34ClF5N6O4/c1-20-15-28(48(18-22-5-9-24(52-3)10-6-22)19-23-7-11-25(53-4)12-8-23)44-33(30(20)37(41,42)43)29-27(38)16-26-32(31(29)39)45-35(40)46-34(26)49-14-13-47(36(50)51)17-21(49)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,50,51)/t21-/m0/s1
InChIKeyZINKCBBSPFWVNP-NRFANRHFSA-N
MW757.16 g/mol
LogP8.36
Rot. Bonds9

About (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

(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 (PubChem CID 146624874) has the molecular formula C37H34ClF5N6O4 and a molecular weight of 757.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146624874
Molecular FormulaC37H34ClF5N6O4
Molecular Weight757.16 g/mol
Exact Mass756.23
IUPAC Name(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C37H34ClF5N6O4/c1-20-15-28(48(18-22-5-9-24(52-3)10-6-22)19-23-7-11-25(53-4)12-8-23)44-33(30(20)37(41,42)43)29-27(38)16-26-32(31(29)39)45-35(40)46-34(26)49-14-13-47(36(50)51)17-21(49)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,50,51)/t21-/m0/s1
InChIKeyZINKCBBSPFWVNP-NRFANRHFSA-N
XLogP8.36
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.16
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)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]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is ZINKCBBSPFWVNP-NRFANRHFSA-N. The full InChI is InChI=1S/C37H34ClF5N6O4/c1-20-15-28(48(18-22-5-9-24(52-3)10-6-22)19-23-7-11-25(53-4)12-8-23)44-33(30(20)37(41,42)43)29-27(38)16-26-32(31(29)39)45-35(40)46-34(26)49-14-13-47(36(50)51)17-21(49)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,50,51)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 757.16 g/mol, XLogP of 8.36, 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]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146624874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).