4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine

C20H27N5S — CID 69051327

About 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine

4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine (PubChem CID 69051327) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine
• PubChem CID: 69051327
• Molecular Formula: C20H27N5S
• Molecular Weight: 369.54 g/mol
• Exact Mass: 369.20
• IUPAC Name: 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine
• SMILES: CC(C)NC1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CC1
• InChI: InChI=1S/C20H27N5S/c1-13(2)23-17-6-4-14(5-7-17)15-8-18-19(16-10-22-24(3)11-16)12-25(26)20(18)21-9-15/h8-14,17,23,26H,4-7H2,1-3H3
• InChIKey: ZXZQVHMEHUGBIA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 47.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?

The IUPAC name of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine (CID 69051327) is 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine.

What is the SMILES notation for 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?

The canonical SMILES for 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine is CC(C)NC1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CC1.

What is the InChIKey of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?

The InChIKey is ZXZQVHMEHUGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S/c1-13(2)23-17-6-4-14(5-7-17)15-8-18-19(16-10-22-24(3)11-16)12-25(26)20(18)21-9-15/h8-14,17,23,26H,4-7H2,1-3H3.

What are the key properties of 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine?

4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine has a molecular weight of 369.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 69051327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).