4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one

C27H34N6O — CID 59640040

About 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one

4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one (PubChem CID 59640040) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one
• PubChem CID: 59640040
• Molecular Formula: C27H34N6O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one
• SMILES: Cc1nc2nc(N)cc(-c3cc4cc(CN(C)C5CC(C)(C)C(=O)C(C)(C)C5)ccc4[nH]3)c2[nH]1
• InChI: InChI=1S/C27H34N6O/c1-15-29-23-19(11-22(28)32-24(23)30-15)21-10-17-9-16(7-8-20(17)31-21)14-33(6)18-12-26(2,3)25(34)27(4,5)13-18/h7-11,18,31H,12-14H2,1-6H3,(H3,28,29,30,32)
• InChIKey: OOQUQYASXSTAAG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one?

The IUPAC name of 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one (CID 59640040) is 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one.

What is the SMILES notation for 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one?

The canonical SMILES for 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one is Cc1nc2nc(N)cc(-c3cc4cc(CN(C)C5CC(C)(C)C(=O)C(C)(C)C5)ccc4[nH]3)c2[nH]1.

What is the InChIKey of 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one?

The InChIKey is OOQUQYASXSTAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-15-29-23-19(11-22(28)32-24(23)30-15)21-10-17-9-16(7-8-20(17)31-21)14-33(6)18-12-26(2,3)25(34)27(4,5)13-18/h7-11,18,31H,12-14H2,1-6H3,(H3,28,29,30,32).

What are the key properties of 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one?

4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one has a molecular weight of 458.61 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl-methylamino]-2,2,6,6-tetramethylcyclohexan-1-one is sourced from PubChem (CID 59640040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).