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

C28H26FN9O — CID 137250621

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

1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 137250621) has the molecular formula C28H26FN9O and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• PubChem CID: 137250621
• Molecular Formula: C28H26FN9O
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• SMILES: CC(C)(C)CC(O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C28H26FN9O/c1-28(2,3)11-20(39)34-16-10-15(12-30-13-16)23-22(29)21-19(14-33-23)37-38-26(21)27-35-18-7-9-32-24(25(18)36-27)17-6-4-5-8-31-17/h4-10,12-14,20,34,39H,11H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: RLZOIULELUCHDB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 141.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.33
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)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The IUPAC name of 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 137250621) is 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-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)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The canonical SMILES for 1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is CC(C)(C)CC(O)Nc1cncc(-c2ncc3[nH]nc(-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)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The InChIKey is RLZOIULELUCHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-28(2,3)11-20(39)34-16-10-15(12-30-13-16)23-22(29)21-19(14-33-23)37-38-26(21)27-35-18-7-9-32-24(25(18)36-27)17-6-4-5-8-31-17/h4-10,12-14,20,34,39H,11H2,1-3H3,(H,35,36)(H,37,38).

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

1-[[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 523.58 g/mol, XLogP of 5.33, 6 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)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137250621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).