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

C30H30ClN5O — CID 140762459

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

3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762459) has the molecular formula C30H30ClN5O and a molecular weight of 512.06 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762459
• Molecular Formula: C30H30ClN5O
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C30H30ClN5O/c1-19-10-23(31)14-25(11-19)36-18-34-28-12-20(2)26(22-7-4-6-21(13-22)16-32)15-27(28)29(36)30(37)35(3)17-24-8-5-9-33-24/h4,6-7,10-15,18,24,29,33H,5,8-9,17H2,1-3H3/t24-,29?/m0/s1
• InChIKey: LJRRMXNPWBHZEJ-CTLOQAHHSA-N
• XLogP: 5.93
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762459) is 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-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-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The InChIKey is LJRRMXNPWBHZEJ-CTLOQAHHSA-N. The full InChI is InChI=1S/C30H30ClN5O/c1-19-10-23(31)14-25(11-19)36-18-34-28-12-20(2)26(22-7-4-6-21(13-22)16-32)15-27(28)29(36)30(37)35(3)17-24-8-5-9-33-24/h4,6-7,10-15,18,24,29,33H,5,8-9,17H2,1-3H3/t24-,29?/m0/s1.

What are the key properties of 3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 512.06 g/mol, XLogP of 5.93, 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-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).