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

C30H34ClN5O3S — CID 140762484

IUPAC3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(NS(C)(=O)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C30H34ClN5O3S/c1-19-11-22(31)15-25(12-19)36-18-33-28-13-20(2)26(21-7-5-8-23(14-21)34-40(4,38)39)16-27(28)29(36)30(37)35(3)17-24-9-6-10-32-24/h5,7-8,11-16,18,24,29,32,34H,6,9-10,17H2,1-4H3/t24-,29?/m0/s1
InChIKeyBSLKSHPQQRJYDC-CTLOQAHHSA-N
MW580.15 g/mol
LogP5.43
Rot. Bonds7

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

3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762484) has the molecular formula C30H34ClN5O3S and a molecular weight of 580.15 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
PubChem CID140762484
Molecular FormulaC30H34ClN5O3S
Molecular Weight580.15 g/mol
Exact Mass579.21
IUPAC Name3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(NS(C)(=O)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C30H34ClN5O3S/c1-19-11-22(31)15-25(12-19)36-18-33-28-13-20(2)26(21-7-5-8-23(14-21)34-40(4,38)39)16-27(28)29(36)30(37)35(3)17-24-9-6-10-32-24/h5,7-8,11-16,18,24,29,32,34H,6,9-10,17H2,1-4H3/t24-,29?/m0/s1
InChIKeyBSLKSHPQQRJYDC-CTLOQAHHSA-N
XLogP5.43
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.15
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762484) is 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-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-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(NS(C)(=O)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is BSLKSHPQQRJYDC-CTLOQAHHSA-N. The full InChI is InChI=1S/C30H34ClN5O3S/c1-19-11-22(31)15-25(12-19)36-18-33-28-13-20(2)26(21-7-5-8-23(14-21)34-40(4,38)39)16-27(28)29(36)30(37)35(3)17-24-9-6-10-32-24/h5,7-8,11-16,18,24,29,32,34H,6,9-10,17H2,1-4H3/t24-,29?/m0/s1.
What are the key properties of 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 580.15 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).