2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol

C30H29N9O — CID 137313876

About 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol

2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol (PubChem CID 137313876) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol
• PubChem CID: 137313876
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol
• SMILES: OC(Cc1ccccc1)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H29N9O/c40-25(13-19-7-3-1-4-8-19)34-22-14-20(16-31-18-22)21-15-23-26(37-38-28(23)33-17-21)29-35-24-9-10-32-30(27(24)36-29)39-11-5-2-6-12-39/h1,3-4,7-10,14-18,25,34,40H,2,5-6,11-13H2,(H,35,36)(H,33,37,38)
• InChIKey: DVNQDPPOCAWLLD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 131.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol?

The IUPAC name of 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol (CID 137313876) is 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol.

What is the SMILES notation for 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol?

The canonical SMILES for 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol is OC(Cc1ccccc1)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol?

The InChIKey is DVNQDPPOCAWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c40-25(13-19-7-3-1-4-8-19)34-22-14-20(16-31-18-22)21-15-23-26(37-38-28(23)33-17-21)29-35-24-9-10-32-30(27(24)36-29)39-11-5-2-6-12-39/h1,3-4,7-10,14-18,25,34,40H,2,5-6,11-13H2,(H,35,36)(H,33,37,38).

What are the key properties of 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol?

2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol has a molecular weight of 531.62 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethanol is sourced from PubChem (CID 137313876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).