1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine

C29H30N4O — CID 151810411

About 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine

1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 151810411) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine
• PubChem CID: 151810411
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine
• SMILES: CCC#CNC1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
• InChI: InChI=1S/C29H30N4O/c1-2-3-17-31-22-8-7-9-23(19-22)33-20-26(28-27(33)16-18-32-29(28)30)21-12-14-25(15-13-21)34-24-10-5-4-6-11-24/h4-6,10-16,18,20,22-23,31H,2,7-9,19H2,1H3,(H2,30,32)
• InChIKey: SAMNLRJWEWMFPZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 65.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?

The IUPAC name of 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine (CID 151810411) is 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine.

What is the SMILES notation for 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?

The canonical SMILES for 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine is CCC#CNC1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1.

What is the InChIKey of 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?

The InChIKey is SAMNLRJWEWMFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-2-3-17-31-22-8-7-9-23(19-22)33-20-26(28-27(33)16-18-32-29(28)30)21-12-14-25(15-13-21)34-24-10-5-4-6-11-24/h4-6,10-16,18,20,22-23,31H,2,7-9,19H2,1H3,(H2,30,32).

What are the key properties of 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?

1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 450.59 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 151810411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).