N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C37H40FN9 — CID 145034161

About N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145034161) has the molecular formula C37H40FN9 and a molecular weight of 629.79 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145034161
• Molecular Formula: C37H40FN9
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.34
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CCCN7CCCC7)c6)nccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C37H40FN9/c1-23(19-37(2,3)4)42-28-17-26(20-39-21-28)31-18-29-32(22-41-31)45-46-34(29)36-43-30-9-10-40-33(35(30)44-36)25-14-24(15-27(38)16-25)8-7-13-47-11-5-6-12-47/h9-10,14-18,20-22,42H,1,5-8,11-13,19H2,2-4H3,(H,43,44)(H,45,46)
• InChIKey: FCCJPZMGSWWOLK-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145034161) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CCCN7CCCC7)c6)nccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is FCCJPZMGSWWOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN9/c1-23(19-37(2,3)4)42-28-17-26(20-39-21-28)31-18-29-32(22-41-31)45-46-34(29)36-43-30-9-10-40-33(35(30)44-36)25-14-24(15-27(38)16-25)8-7-13-47-11-5-6-12-47/h9-10,14-18,20-22,42H,1,5-8,11-13,19H2,2-4H3,(H,43,44)(H,45,46).

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 629.79 g/mol, XLogP of 8.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145034161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).