ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine

C37H44FN9 — CID 145038762

About ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine

ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine (PubChem CID 145038762) has the molecular formula C37H44FN9 and a molecular weight of 633.82 g/mol. Its IUPAC name is ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine
• PubChem CID: 145038762
• Molecular Formula: C37H44FN9
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.37
• IUPAC Name: ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine
• SMILES: C=C.C=C.CC.CNCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CC7CCNCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C31H30FN9.C2H6.2C2H4/c1-33-14-20-9-21(12-24(32)11-20)27-29-26(4-7-36-27)38-31(39-29)28-25-13-23(17-37-30(25)41-40-28)22-10-19(15-35-16-22)8-18-2-5-34-6-3-18;3*1-2/h4,7,9-13,15-18,33-34H,2-3,5-6,8,14H2,1H3,(H,38,39)(H,37,40,41);1-2H3;2*1-2H2
• InChIKey: WIDYPJQJAYQQDK-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 120.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
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;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine?

The IUPAC name of ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine (CID 145038762) is ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine.

What is the SMILES notation for ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine?

The canonical SMILES for ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine is C=C.C=C.CC.CNCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CC7CCNCC7)c6)cc45)nc23)c1.

What is the InChIKey of ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine?

The InChIKey is WIDYPJQJAYQQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9.C2H6.2C2H4/c1-33-14-20-9-21(12-24(32)11-20)27-29-26(4-7-36-27)38-31(39-29)28-25-13-23(17-37-30(25)41-40-28)22-10-19(15-35-16-22)8-18-2-5-34-6-3-18;3*1-2/h4,7,9-13,15-18,33-34H,2-3,5-6,8,14H2,1H3,(H,38,39)(H,37,40,41);1-2H3;2*1-2H2.

What are the key properties of ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine?

ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine has a molecular weight of 633.82 g/mol, XLogP of 7.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethene;1-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 145038762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).