2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

C36H35BrN8O — CID 70795401

About 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (PubChem CID 70795401) has the molecular formula C36H35BrN8O and a molecular weight of 675.64 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
• PubChem CID: 70795401
• Molecular Formula: C36H35BrN8O
• Molecular Weight: 675.64 g/mol
• Exact Mass: 674.21
• IUPAC Name: 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
• SMILES: Cc1ncc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Br)cn7)n(C)c6c5)CCC4)n(C)c3c2)cn1
• InChI: InChI=1S/C36H35BrN8O/c1-21-38-17-25(18-39-21)23-10-12-28-30(15-23)45(3)35(42-28)36(13-6-14-36)43-34(46)24-9-11-27-29(16-24)44(2)32(31(27)22-7-4-5-8-22)33-40-19-26(37)20-41-33/h9-12,15-20,22H,4-8,13-14H2,1-3H3,(H,43,46)
• InChIKey: FKKVGJJFPPJUMA-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?

The IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 70795401) is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.

What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?

The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is Cc1ncc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Br)cn7)n(C)c6c5)CCC4)n(C)c3c2)cn1.

What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?

The InChIKey is FKKVGJJFPPJUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrN8O/c1-21-38-17-25(18-39-21)23-10-12-28-30(15-23)45(3)35(42-28)36(13-6-14-36)43-34(46)24-9-11-27-29(16-24)44(2)32(31(27)22-7-4-5-8-22)33-40-19-26(37)20-41-33/h9-12,15-20,22H,4-8,13-14H2,1-3H3,(H,43,46).

What are the key properties of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?

2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide has a molecular weight of 675.64 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is sourced from PubChem (CID 70795401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).