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

C31H30N8O — CID 138625707

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

2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol (PubChem CID 138625707) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol
• PubChem CID: 138625707
• Molecular Formula: C31H30N8O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol
• SMILES: OC(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)ccnc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C31H30N8O/c40-29(13-20-7-3-1-4-8-20)35-22-14-21(17-32-18-22)25-15-23-27(19-34-25)37-38-30(23)26-16-24-28(9-10-33-31(24)36-26)39-11-5-2-6-12-39/h1,3-4,7-10,14-19,29,35,40H,2,5-6,11-13H2,(H,33,36)(H,37,38)
• InChIKey: HQAZRLBOTZTSBV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol?

The IUPAC name of 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol (CID 138625707) is 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol.

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

The canonical SMILES for 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol is OC(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)ccnc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is HQAZRLBOTZTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c40-29(13-20-7-3-1-4-8-20)35-22-14-21(17-32-18-22)25-15-23-27(19-34-25)37-38-30(23)26-16-24-28(9-10-33-31(24)36-26)39-11-5-2-6-12-39/h1,3-4,7-10,14-19,29,35,40H,2,5-6,11-13H2,(H,33,36)(H,37,38).

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

2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol has a molecular weight of 530.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-[[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol is sourced from PubChem (CID 138625707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).