3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine

C24H34N6S — CID 69051160

About 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine

3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine (PubChem CID 69051160) has the molecular formula C24H34N6S and a molecular weight of 438.65 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine
• PubChem CID: 69051160
• Molecular Formula: C24H34N6S
• Molecular Weight: 438.65 g/mol
• Exact Mass: 438.26
• IUPAC Name: 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine
• SMILES: CC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S)CC2)CC1
• InChI: InChI=1S/C24H34N6S/c1-17(2)28-8-10-29(11-9-28)21-6-4-18(5-7-21)19-12-22-23(20-14-26-27(3)15-20)16-30(31)24(22)25-13-19/h12-18,21,31H,4-11H2,1-3H3
• InChIKey: IOLQBCTYAQEACK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 42.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine (CID 69051160) is 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine is CC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S)CC2)CC1.

What is the InChIKey of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?

The InChIKey is IOLQBCTYAQEACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6S/c1-17(2)28-8-10-29(11-9-28)21-6-4-18(5-7-21)19-12-22-23(20-14-26-27(3)15-20)16-30(31)24(22)25-13-19/h12-18,21,31H,4-11H2,1-3H3.

What are the key properties of 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine?

3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 438.65 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1-sulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69051160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).