[4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

C27H37N7O — CID 166959260

About [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

[4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 166959260) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 166959260
• Molecular Formula: C27H37N7O
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.31
• IUPAC Name: [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
• SMILES: C/N=C/C1CCC(C(=O)N2CCN(c3ccnc4[nH]c(-c5cnn(C(C)C)c5C)cc34)CC2)CC1
• InChI: InChI=1S/C27H37N7O/c1-18(2)34-19(3)23(17-30-34)24-15-22-25(9-10-29-26(22)31-24)32-11-13-33(14-12-32)27(35)21-7-5-20(6-8-21)16-28-4/h9-10,15-18,20-21H,5-8,11-14H2,1-4H3,(H,29,31)/b28-16+
• InChIKey: RCYNTHAOTOIQBC-LQKURTRISA-N
• XLogP: 4.47
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (CID 166959260) is [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is C/N=C/C1CCC(C(=O)N2CCN(c3ccnc4[nH]c(-c5cnn(C(C)C)c5C)cc34)CC2)CC1.

What is the InChIKey of [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?

The InChIKey is RCYNTHAOTOIQBC-LQKURTRISA-N. The full InChI is InChI=1S/C27H37N7O/c1-18(2)34-19(3)23(17-30-34)24-15-22-25(9-10-29-26(22)31-24)32-11-13-33(14-12-32)27(35)21-7-5-20(6-8-21)16-28-4/h9-10,15-18,20-21H,5-8,11-14H2,1-4H3,(H,29,31)/b28-16+.

What are the key properties of [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?

[4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 475.64 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166959260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).