1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

C27H24FN9O — CID 137217831

About 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137217831) has the molecular formula C27H24FN9O and a molecular weight of 509.55 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
• PubChem CID: 137217831
• Molecular Formula: C27H24FN9O
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.21
• IUPAC Name: 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
• SMILES: CCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H24FN9O/c1-2-3-7-20(38)33-16-11-15(12-29-13-16)17-14-32-26-21(22(17)28)25(36-37-26)27-34-19-8-10-31-23(24(19)35-27)18-6-4-5-9-30-18/h4-6,8-14,20,33,38H,2-3,7H2,1H3,(H,34,35)(H,32,36,37)
• InChIKey: KRSQHSLHMDARBP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 141.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.08
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 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?

The IUPAC name of 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137217831) is 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

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

The canonical SMILES for 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2F)c1.

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

The InChIKey is KRSQHSLHMDARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O/c1-2-3-7-20(38)33-16-11-15(12-29-13-16)17-14-32-26-21(22(17)28)25(36-37-26)27-34-19-8-10-31-23(24(19)35-27)18-6-4-5-9-30-18/h4-6,8-14,20,33,38H,2-3,7H2,1H3,(H,34,35)(H,32,36,37).

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

1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 509.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137217831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).