N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C34H37FN8O — CID 169054332

About N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 169054332) has the molecular formula C34H37FN8O and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 169054332
• Molecular Formula: C34H37FN8O
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.31
• IUPAC Name: N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: CNCCN(C)c1cc(NC(=O)c2cc(C#Cc3cnc4c(Nc5cn[nH]c5)cccn34)c(C)cc2F)cc(C(C)(C)C)c1
• InChI: InChI=1S/C34H37FN8O/c1-22-14-30(35)29(33(44)41-25-16-24(34(2,3)4)17-28(18-25)42(6)13-11-36-5)15-23(22)9-10-27-21-37-32-31(8-7-12-43(27)32)40-26-19-38-39-20-26/h7-8,12,14-21,36,40H,11,13H2,1-6H3,(H,38,39)(H,41,44)
• InChIKey: HGXIXBQPDLLMLL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 169054332) is N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The canonical SMILES for N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is CNCCN(C)c1cc(NC(=O)c2cc(C#Cc3cnc4c(Nc5cn[nH]c5)cccn34)c(C)cc2F)cc(C(C)(C)C)c1.

What is the InChIKey of N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The InChIKey is HGXIXBQPDLLMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O/c1-22-14-30(35)29(33(44)41-25-16-24(34(2,3)4)17-28(18-25)42(6)13-11-36-5)15-23(22)9-10-27-21-37-32-31(8-7-12-43(27)32)40-26-19-38-39-20-26/h7-8,12,14-21,36,40H,11,13H2,1-6H3,(H,38,39)(H,41,44).

What are the key properties of N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 592.72 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-5-[methyl-[2-(methylamino)ethyl]amino]phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 169054332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).