4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C27H28N6O2 — CID 135553316

About 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553316) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135553316
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(Cc4ccccc4)C(C)(C)O)cc[nH]c3=O)nc12
• InChI: InChI=1S/C27H28N6O2/c1-17-13-19(33-12-11-28-16-33)15-21-24(17)32-25(31-21)23-20(9-10-29-26(23)34)30-22(27(2,3)35)14-18-7-5-4-6-8-18/h4-13,15-16,22,35H,14H2,1-3H3,(H,31,32)(H2,29,30,34)
• InChIKey: BBXZDLXBHOSOGQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 111.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553316) is 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(Cc4ccccc4)C(C)(C)O)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The InChIKey is BBXZDLXBHOSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-13-19(33-12-11-28-16-33)15-21-24(17)32-25(31-21)23-20(9-10-29-26(23)34)30-22(27(2,3)35)14-18-7-5-4-6-8-18/h4-13,15-16,22,35H,14H2,1-3H3,(H,31,32)(H2,29,30,34).

What are the key properties of 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 468.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).