3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C24H30BrIN6 — CID 89234669

About 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89234669) has the molecular formula C24H30BrIN6 and a molecular weight of 609.35 g/mol. Its IUPAC name is 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 89234669
• Molecular Formula: C24H30BrIN6
• Molecular Weight: 609.35 g/mol
• Exact Mass: 608.08
• IUPAC Name: 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(C4CCC(CI)CC4)C3)nc12
• InChI: InChI=1S/C24H30BrIN6/c25-21-15-29-32-23(28-14-18-3-1-9-27-13-18)11-22(30-24(21)32)19-4-2-10-31(16-19)20-7-5-17(12-26)6-8-20/h1,3,9,11,13,15,17,19-20,28H,2,4-8,10,12,14,16H2
• InChIKey: VYPGRVHYQWSCEM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.35
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 89234669) is 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(C4CCC(CI)CC4)C3)nc12.

What is the InChIKey of 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is VYPGRVHYQWSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrIN6/c25-21-15-29-32-23(28-14-18-3-1-9-27-13-18)11-22(30-24(21)32)19-4-2-10-31(16-19)20-7-5-17(12-26)6-8-20/h1,3,9,11,13,15,17,19-20,28H,2,4-8,10,12,14,16H2.

What are the key properties of 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 609.35 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89234669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).