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

C29H29ClF2N4O — CID 140762533

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

3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762533) has the molecular formula C29H29ClF2N4O and a molecular weight of 523.03 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762533
• Molecular Formula: C29H29ClF2N4O
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C29H29ClF2N4O/c1-17-7-20(30)12-24(8-17)36-16-34-27-9-18(2)25(19-10-21(31)13-22(32)11-19)14-26(27)28(36)29(37)35(3)15-23-5-4-6-33-23/h7-14,16,23,28,33H,4-6,15H2,1-3H3/t23-,28?/m0/s1
• InChIKey: XCIQXIMDCFHIHZ-UHFKCPIBSA-N
• XLogP: 6.33
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762533) is 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

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

The InChIKey is XCIQXIMDCFHIHZ-UHFKCPIBSA-N. The full InChI is InChI=1S/C29H29ClF2N4O/c1-17-7-20(30)12-24(8-17)36-16-34-27-9-18(2)25(19-10-21(31)13-22(32)11-19)14-26(27)28(36)29(37)35(3)15-23-5-4-6-33-23/h7-14,16,23,28,33H,4-6,15H2,1-3H3/t23-,28?/m0/s1.

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

3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 523.03 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).