acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine

C32H32FN7 — CID 145036842

About acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine

acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine (PubChem CID 145036842) has the molecular formula C32H32FN7 and a molecular weight of 533.66 g/mol. Its IUPAC name is acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
• PubChem CID: 145036842
• Molecular Formula: C32H32FN7
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.27
• IUPAC Name: acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
• SMILES: C#C.C=C(Nc1cncc(-c2cc(F)c(NC)c(Cc3nc4nccc(-c5ccncc5)c4[nH]3)c2)c1)C(C)(C)C
• InChI: InChI=1S/C30H30FN7.C2H2/c1-18(30(2,3)4)36-23-13-22(16-34-17-23)20-12-21(27(32-5)25(31)14-20)15-26-37-28-24(8-11-35-29(28)38-26)19-6-9-33-10-7-19;1-2/h6-14,16-17,32,36H,1,15H2,2-5H3,(H,35,37,38);1-2H
• InChIKey: REDPHDIVXVXXAS-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The IUPAC name of acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine (CID 145036842) is acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine.

What is the SMILES notation for acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The canonical SMILES for acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine is C#C.C=C(Nc1cncc(-c2cc(F)c(NC)c(Cc3nc4nccc(-c5ccncc5)c4[nH]3)c2)c1)C(C)(C)C.

What is the InChIKey of acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The InChIKey is REDPHDIVXVXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7.C2H2/c1-18(30(2,3)4)36-23-13-22(16-34-17-23)20-12-21(27(32-5)25(31)14-20)15-26-37-28-24(8-11-35-29(28)38-26)19-6-9-33-10-7-19;1-2/h6-14,16-17,32,36H,1,15H2,2-5H3,(H,35,37,38);1-2H.

What are the key properties of acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine has a molecular weight of 533.66 g/mol, XLogP of 7.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine is sourced from PubChem (CID 145036842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).