3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

C29H31ClN4O4S — CID 140845643

IUPAC3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(S(C)(=O)=O)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H31ClN4O4S/c1-18-10-20(30)13-22(11-18)34-17-32-26-15-27(39(3,37)38)24(19-6-4-8-23(35)12-19)14-25(26)28(34)29(36)33(2)16-21-7-5-9-31-21/h4,6,8,10-15,17,21,28,31,35H,5,7,9,16H2,1-3H3/t21-,28?/m0/s1
InChIKeyPRTSGWSWKSSPPP-QDLLFRBVSA-N
MW567.11 g/mol
LogP4.86
Rot. Bonds6

About 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140845643) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
PubChem CID140845643
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC Name3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(S(C)(=O)=O)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H31ClN4O4S/c1-18-10-20(30)13-22(11-18)34-17-32-26-15-27(39(3,37)38)24(19-6-4-8-23(35)12-19)14-25(26)28(34)29(36)33(2)16-21-7-5-9-31-21/h4,6,8,10-15,17,21,28,31,35H,5,7,9,16H2,1-3H3/t21-,28?/m0/s1
InChIKeyPRTSGWSWKSSPPP-QDLLFRBVSA-N
XLogP4.86
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762547
3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762484
3-(3-chloro-5-methylphenyl)-6-(4-fluoro-2-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762561
6-(5-carbamoyl-2-chlorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762556
3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762511
3,5-dichloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607655
3-chloro-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107098400
3-[methyl(pyrrolidin-2-ylmethyl)amino]phenol
CID 84674469
3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one
CID 140762361
N,6-dimethyl-N-(pyrrolidin-2-ylmethyl)pyridine-2-carboxamide
CID 106607724
3-chloro-5-methyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylbenzamide
CID 106626553
N-butyl-3-chloro-5-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612127

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140845643) is 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(S(C)(=O)=O)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is PRTSGWSWKSSPPP-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-18-10-20(30)13-22(11-18)34-17-32-26-15-27(39(3,37)38)24(19-6-4-8-23(35)12-19)14-25(26)28(34)29(36)33(2)16-21-7-5-9-31-21/h4,6,8,10-15,17,21,28,31,35H,5,7,9,16H2,1-3H3/t21-,28?/m0/s1.
What are the key properties of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 567.11 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-7-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140845643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).