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

C29H29ClN6O — CID 140762569

IUPAC3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cncc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H29ClN6O/c1-18-7-22(30)11-24(8-18)36-17-34-27-9-19(2)25(21-10-20(13-31)14-32-15-21)12-26(27)28(36)29(37)35(3)16-23-5-4-6-33-23/h7-12,14-15,17,23,28,33H,4-6,16H2,1-3H3/t23-,28?/m0/s1
InChIKeyQEHOJSYILJYTJA-UHFKCPIBSA-N
MW513.05 g/mol
LogP5.32
Rot. Bonds5

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

3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762569) has the molecular formula C29H29ClN6O and a molecular weight of 513.05 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
PubChem CID140762569
Molecular FormulaC29H29ClN6O
Molecular Weight513.05 g/mol
Exact Mass512.21
IUPAC Name3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cncc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H29ClN6O/c1-18-7-22(30)11-24(8-18)36-17-34-27-9-19(2)25(21-10-20(13-31)14-32-15-21)12-26(27)28(36)29(37)35(3)16-23-5-4-6-33-23/h7-12,14-15,17,23,28,33H,4-6,16H2,1-3H3/t23-,28?/m0/s1
InChIKeyQEHOJSYILJYTJA-UHFKCPIBSA-N
XLogP5.32
TPSA84.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762569) is 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-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-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cncc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is QEHOJSYILJYTJA-UHFKCPIBSA-N. The full InChI is InChI=1S/C29H29ClN6O/c1-18-7-22(30)11-24(8-18)36-17-34-27-9-19(2)25(21-10-20(13-31)14-32-15-21)12-26(27)28(36)29(37)35(3)16-23-5-4-6-33-23/h7-12,14-15,17,23,28,33H,4-6,16H2,1-3H3/t23-,28?/m0/s1.
What are the key properties of 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 513.05 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-6-(5-cyano-3-pyridinyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).