4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide

C31H35Cl2N7O2 — CID 59796741

About 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide

4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide (PubChem CID 59796741) has the molecular formula C31H35Cl2N7O2 and a molecular weight of 608.57 g/mol. Its IUPAC name is 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide
• PubChem CID: 59796741
• Molecular Formula: C31H35Cl2N7O2
• Molecular Weight: 608.57 g/mol
• Exact Mass: 607.22
• IUPAC Name: 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide
• SMILES: O=C(CCC(Nc1ncnc2cc(C(=O)N3CCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1)NCC1CCCCC1
• InChI: InChI=1S/C31H35Cl2N7O2/c32-20-8-9-24-27(14-20)39-30(37-24)25(10-11-28(41)34-17-19-6-2-1-3-7-19)38-29-22-15-23(33)21(16-26(22)35-18-36-29)31(42)40-12-4-5-13-40/h8-9,14-16,18-19,25H,1-7,10-13,17H2,(H,34,41)(H,37,39)(H,35,36,38)
• InChIKey: SUFZVOHBPJJIFA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide?

The IUPAC name of 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide (CID 59796741) is 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide.

What is the SMILES notation for 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide?

The canonical SMILES for 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide is O=C(CCC(Nc1ncnc2cc(C(=O)N3CCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1)NCC1CCCCC1.

What is the InChIKey of 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide?

The InChIKey is SUFZVOHBPJJIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N7O2/c32-20-8-9-24-27(14-20)39-30(37-24)25(10-11-28(41)34-17-19-6-2-1-3-7-19)38-29-22-15-23(33)21(16-26(22)35-18-36-29)31(42)40-12-4-5-13-40/h8-9,14-16,18-19,25H,1-7,10-13,17H2,(H,34,41)(H,37,39)(H,35,36,38).

What are the key properties of 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide?

4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide has a molecular weight of 608.57 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-(cyclohexylmethyl)butanamide is sourced from PubChem (CID 59796741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).