5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

C30H29FN8O — CID 138604422

About 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 138604422) has the molecular formula C30H29FN8O and a molecular weight of 536.62 g/mol. Its IUPAC name is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 138604422
• Molecular Formula: C30H29FN8O
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.24
• IUPAC Name: 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
• SMILES: CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(N(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C30H29FN8O/c1-38(2)7-8-40-23-11-18(9-21(31)13-23)24-5-6-33-29-25(24)14-27(35-29)28-26-12-20(16-34-30(26)37-36-28)19-10-22(39(3)4)17-32-15-19/h5-6,9-17H,7-8H2,1-4H3,(H,33,35)(H,34,36,37)
• InChIKey: YAFNJNNNDDRGGW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

The IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (CID 138604422) is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

The canonical SMILES for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(N(C)C)c6)cc45)cc23)c1.

What is the InChIKey of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

The InChIKey is YAFNJNNNDDRGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O/c1-38(2)7-8-40-23-11-18(9-21(31)13-23)24-5-6-33-29-25(24)14-27(35-29)28-26-12-20(16-34-30(26)37-36-28)19-10-22(39(3)4)17-32-15-19/h5-6,9-17H,7-8H2,1-4H3,(H,33,35)(H,34,36,37).

What are the key properties of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?

5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 536.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 138604422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).