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

C30H31ClFN5O2 — CID 140762510

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

6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762510) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762510
• Molecular Formula: C30H31ClFN5O2
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.22
• IUPAC Name: 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(C(N)=O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C30H31ClFN5O2/c1-17-9-20(31)13-22(10-17)37-16-35-27-11-18(2)23(24-12-19(29(33)38)6-7-26(24)32)14-25(27)28(37)30(39)36(3)15-21-5-4-8-34-21/h6-7,9-14,16,21,28,34H,4-5,8,15H2,1-3H3,(H2,33,38)/t21-,28?/m0/s1
• InChIKey: BRUUFCWHLTYUBK-QDLLFRBVSA-N
• XLogP: 5.29
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762510) is 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

What is the SMILES notation for 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(C(N)=O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

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

The InChIKey is BRUUFCWHLTYUBK-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-17-9-20(31)13-22(10-17)37-16-35-27-11-18(2)23(24-12-19(29(33)38)6-7-26(24)32)14-25(27)28(37)30(39)36(3)15-21-5-4-8-34-21/h6-7,9-14,16,21,28,34H,4-5,8,15H2,1-3H3,(H2,33,38)/t21-,28?/m0/s1.

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

6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 548.06 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).