1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

C26H29FN10O — CID 138571774

About 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 138571774) has the molecular formula C26H29FN10O and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• PubChem CID: 138571774
• Molecular Formula: C26H29FN10O
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• SMILES: CCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(N6CCN(C)CC6)c5[nH]4)c3c2F)c1
• InChI: InChI=1S/C26H29FN10O/c1-3-4-19(38)31-16-11-15(12-28-13-16)17-14-30-24-20(21(17)27)23(34-35-24)26-32-22-18(5-6-29-25(22)33-26)37-9-7-36(2)8-10-37/h5-6,11-14,19,31,38H,3-4,7-10H2,1-2H3,(H,29,32,33)(H,30,34,35)
• InChIKey: IZGWQRLVMKHIAA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 134.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The IUPAC name of 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (CID 138571774) is 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

What is the SMILES notation for 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The canonical SMILES for 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is CCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(N6CCN(C)CC6)c5[nH]4)c3c2F)c1.

What is the InChIKey of 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The InChIKey is IZGWQRLVMKHIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN10O/c1-3-4-19(38)31-16-11-15(12-28-13-16)17-14-30-24-20(21(17)27)23(34-35-24)26-32-22-18(5-6-29-25(22)33-26)37-9-7-36(2)8-10-37/h5-6,11-14,19,31,38H,3-4,7-10H2,1-2H3,(H,29,32,33)(H,30,34,35).

What are the key properties of 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 516.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 138571774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).