3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol

C27H21FN8O2 — CID 137286670

About 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol

3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol (PubChem CID 137286670) has the molecular formula C27H21FN8O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
• PubChem CID: 137286670
• Molecular Formula: C27H21FN8O2
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
• SMILES: Oc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CC7)c6)cc45)[nH]c23)c1
• InChI: InChI=1S/C27H21FN8O2/c28-17-5-14(7-19(37)9-17)20-3-4-30-25-22(20)33-26(34-25)23-21-8-16(11-31-24(21)36-35-23)15-6-18(12-29-10-15)32-27(38)13-1-2-13/h3-13,27,32,37-38H,1-2H2,(H,30,33,34)(H,31,35,36)
• InChIKey: MDPNRPMLLZXZBV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 148.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
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 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?

The IUPAC name of 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol (CID 137286670) is 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol.

What is the SMILES notation for 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?

The canonical SMILES for 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol is Oc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CC7)c6)cc45)[nH]c23)c1.

What is the InChIKey of 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?

The InChIKey is MDPNRPMLLZXZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O2/c28-17-5-14(7-19(37)9-17)20-3-4-30-25-22(20)33-26(34-25)23-21-8-16(11-31-24(21)36-35-23)15-6-18(12-29-10-15)32-27(38)13-1-2-13/h3-13,27,32,37-38H,1-2H2,(H,30,33,34)(H,31,35,36).

What are the key properties of 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?

3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol has a molecular weight of 508.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol is sourced from PubChem (CID 137286670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).