1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol

C32H33FN8O2 — CID 137281313

About 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol (PubChem CID 137281313) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
• PubChem CID: 137281313
• Molecular Formula: C32H33FN8O2
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.27
• IUPAC Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
• SMILES: CC(C)C(O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H33FN8O2/c1-18(2)32(42)37-23-8-20(13-34-15-23)21-10-26-30(39-40-31(26)36-14-21)28-12-25-27(16-35-17-29(25)38-28)19-7-22(33)11-24(9-19)43-6-5-41(3)4/h7-18,32,37-38,42H,5-6H2,1-4H3,(H,36,39,40)
• InChIKey: NNZWBJASPRTGPS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 127.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	5.70
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-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol (CID 137281313) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol is CC(C)C(O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

The InChIKey is NNZWBJASPRTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-18(2)32(42)37-23-8-20(13-34-15-23)21-10-26-30(39-40-31(26)36-14-21)28-12-25-27(16-35-17-29(25)38-28)19-7-22(33)11-24(9-19)43-6-5-41(3)4/h7-18,32,37-38,42H,5-6H2,1-4H3,(H,36,39,40).

What are the key properties of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol has a molecular weight of 580.67 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 137281313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).