ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine

C36H44FN9 — CID 145037742

About ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine

ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine (PubChem CID 145037742) has the molecular formula C36H44FN9 and a molecular weight of 621.81 g/mol. Its IUPAC name is ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
• PubChem CID: 145037742
• Molecular Formula: C36H44FN9
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.37
• IUPAC Name: ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
• SMILES: C=C.C=C.CC.CNCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CCCN(C)C)c6)cc45)nc23)c1
• InChI: InChI=1S/C30H30FN9.C2H6.2C2H4/c1-32-12-19-8-20(10-22(31)9-19)24-15-34-16-27-28(24)37-30(36-27)29-23-11-25(35-17-26(23)38-39-29)21-7-18(13-33-14-21)5-4-6-40(2)3;3*1-2/h7-11,13-17,32H,4-6,12H2,1-3H3,(H,36,37)(H,38,39);1-2H3;2*1-2H2
• InChIKey: FURISALTJCETLN-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?

The IUPAC name of ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine (CID 145037742) is ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine is C=C.C=C.CC.CNCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CCCN(C)C)c6)cc45)nc23)c1.

What is the InChIKey of ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?

The InChIKey is FURISALTJCETLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9.C2H6.2C2H4/c1-32-12-19-8-20(10-22(31)9-19)24-15-34-16-27-28(24)37-30(36-27)29-23-11-25(35-17-26(23)38-39-29)21-7-18(13-33-14-21)5-4-6-40(2)3;3*1-2/h7-11,13-17,32H,4-6,12H2,1-3H3,(H,36,37)(H,38,39);1-2H3;2*1-2H2.

What are the key properties of ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?

ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine has a molecular weight of 621.81 g/mol, XLogP of 7.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145037742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).