[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone

C30H35Cl2N7O — CID 59796650

About [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone (PubChem CID 59796650) has the molecular formula C30H35Cl2N7O and a molecular weight of 580.56 g/mol. Its IUPAC name is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59796650
• Molecular Formula: C30H35Cl2N7O
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.23
• IUPAC Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone
• SMILES: CC(Nc1ncnc2cc(C(=O)N3CCC(CCCCN4CCCC4)C3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C30H35Cl2N7O/c1-19(28-36-25-8-7-21(31)14-27(25)37-28)35-29-23-15-24(32)22(16-26(23)33-18-34-29)30(40)39-13-9-20(17-39)6-2-3-10-38-11-4-5-12-38/h7-8,14-16,18-20H,2-6,9-13,17H2,1H3,(H,36,37)(H,33,34,35)
• InChIKey: QOXLBICQLNIMQT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone (CID 59796650) is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone is CC(Nc1ncnc2cc(C(=O)N3CCC(CCCCN4CCCC4)C3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone?

The InChIKey is QOXLBICQLNIMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O/c1-19(28-36-25-8-7-21(31)14-27(25)37-28)35-29-23-15-24(32)22(16-26(23)33-18-34-29)30(40)39-13-9-20(17-39)6-2-3-10-38-11-4-5-12-38/h7-8,14-16,18-20H,2-6,9-13,17H2,1H3,(H,36,37)(H,33,34,35).

What are the key properties of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone?

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone has a molecular weight of 580.56 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[3-(4-pyrrolidin-1-ylbutyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59796650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).