3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

C30H29ClFN5O — CID 140762500

IUPAC3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C30H29ClFN5O/c1-18-7-22(31)13-25(8-18)37-17-35-28-9-19(2)26(21-10-20(15-33)11-23(32)12-21)14-27(28)29(37)30(38)36(3)16-24-5-4-6-34-24/h7-14,17,24,29,34H,4-6,16H2,1-3H3/t24-,29?/m0/s1
InChIKeyXBXIOUVYDBSJNN-CTLOQAHHSA-N
MW530.05 g/mol
LogP6.07
Rot. Bonds5

About 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762500) has the molecular formula C30H29ClFN5O and a molecular weight of 530.05 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
PubChem CID140762500
Molecular FormulaC30H29ClFN5O
Molecular Weight530.05 g/mol
Exact Mass529.20
IUPAC Name3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C30H29ClFN5O/c1-18-7-22(31)13-25(8-18)37-17-35-28-9-19(2)26(21-10-20(15-33)11-23(32)12-21)14-27(28)29(37)30(38)36(3)16-24-5-4-6-34-24/h7-14,17,24,29,34H,4-6,16H2,1-3H3/t24-,29?/m0/s1
InChIKeyXBXIOUVYDBSJNN-CTLOQAHHSA-N
XLogP6.07
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762500) is 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is XBXIOUVYDBSJNN-CTLOQAHHSA-N. The full InChI is InChI=1S/C30H29ClFN5O/c1-18-7-22(31)13-25(8-18)37-17-35-28-9-19(2)26(21-10-20(15-33)11-23(32)12-21)14-27(28)29(37)30(38)36(3)16-24-5-4-6-34-24/h7-14,17,24,29,34H,4-6,16H2,1-3H3/t24-,29?/m0/s1.
What are the key properties of 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 530.05 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).