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

C31H31FN8O — CID 137040458

About 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137040458) has the molecular formula C31H31FN8O and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 137040458
• Molecular Formula: C31H31FN8O
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.26
• IUPAC Name: 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H31FN8O/c1-39(2)5-6-41-24-9-20(8-23(32)11-24)27-16-34-17-29-25(27)12-28(36-29)30-26-10-22(15-35-31(26)38-37-30)21-7-19(13-33-14-21)18-40(3)4/h7-17,36H,5-6,18H2,1-4H3,(H,35,37,38)
• InChIKey: XORKRTNGMNXMCM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137040458) is 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cncc3[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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The InChIKey is XORKRTNGMNXMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O/c1-39(2)5-6-41-24-9-20(8-23(32)11-24)27-16-34-17-29-25(27)12-28(36-29)30-26-10-22(15-35-31(26)38-37-30)21-7-19(13-33-14-21)18-40(3)4/h7-17,36H,5-6,18H2,1-4H3,(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-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 550.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137040458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).