4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide

C36H31FN8O — CID 53324564

About 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide

4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 53324564) has the molecular formula C36H31FN8O and a molecular weight of 610.70 g/mol. Its IUPAC name is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide
• PubChem CID: 53324564
• Molecular Formula: C36H31FN8O
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.26
• IUPAC Name: 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide
• SMILES: Cn1c(NC(=O)C2CCC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4F)c4c(N)nccn34)CC2)nc2ccccc21
• InChI: InChI=1S/C36H31FN8O/c1-44-28-10-6-5-9-27(28)41-36(44)43-35(46)24-13-11-23(12-14-24)34-42-31(32-33(38)39-19-20-45(32)34)25-17-15-22-16-18-26(40-30(22)29(25)37)21-7-3-2-4-8-21/h2-10,15-20,23-24H,11-14H2,1H3,(H2,38,39)(H,41,43,46)
• InChIKey: WYUNCPRJZROHRZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide (CID 53324564) is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide is Cn1c(NC(=O)C2CCC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4F)c4c(N)nccn34)CC2)nc2ccccc21.

What is the InChIKey of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide?

The InChIKey is WYUNCPRJZROHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN8O/c1-44-28-10-6-5-9-27(28)41-36(44)43-35(46)24-13-11-23(12-14-24)34-42-31(32-33(38)39-19-20-45(32)34)25-17-15-22-16-18-26(40-30(22)29(25)37)21-7-3-2-4-8-21/h2-10,15-20,23-24H,11-14H2,1H3,(H2,38,39)(H,41,43,46).

What are the key properties of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide?

4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 610.70 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 53324564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).