2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C32H32FN7O — CID 137040730

About 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137040730) has the molecular formula C32H32FN7O and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 137040730
• Molecular Formula: C32H32FN7O
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H32FN7O/c1-39(2)8-9-41-25-12-21(11-24(33)14-25)26-6-5-7-29-27(26)15-30(36-29)31-28-13-23(18-35-32(28)38-37-31)22-10-20(16-34-17-22)19-40(3)4/h5-7,10-18,36H,8-9,19H2,1-4H3,(H,35,37,38)
• InChIKey: QWPCOOJFBICEPN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 85.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137040730) is 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN(C)C)c6)cc45)cc23)c1.

What is the InChIKey of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The InChIKey is QWPCOOJFBICEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O/c1-39(2)8-9-41-25-12-21(11-24(33)14-25)26-6-5-7-29-27(26)15-30(36-29)31-28-13-23(18-35-32(28)38-37-31)22-10-20(16-34-17-22)19-40(3)4/h5-7,10-18,36H,8-9,19H2,1-4H3,(H,35,37,38).

What are the key properties of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 549.65 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137040730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).