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

C31H30FN9 — CID 145038763

About 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

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 145038763) has the molecular formula C31H30FN9 and a molecular weight of 547.64 g/mol. Its IUPAC name is 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: 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: 145038763
• Molecular Formula: C31H30FN9
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.26
• IUPAC Name: 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: CNCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CC7CCNCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C31H30FN9/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/h4,7,9-13,15-18,33-34H,2-3,5-6,8,14H2,1H3,(H,38,39)(H,37,40,41)
• InChIKey: CAZRBEVORWZOMW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 120.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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 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 145038763) is 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 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 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 CNCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CC7CCNCC7)c6)cc45)nc23)c1.

What is the InChIKey of 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 CAZRBEVORWZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9/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/h4,7,9-13,15-18,33-34H,2-3,5-6,8,14H2,1H3,(H,38,39)(H,37,40,41).

What are the key properties of 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?

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 547.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 145038763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).