N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C32H33N7O2 — CID 170211326

About N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 170211326) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 170211326
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: CCc1cc(NC(=O)c2cc(C#Cc3cnc4c(Nc5cn[nH]c5)cccn34)c(C)cc2C)cc(OCCNC)c1
• InChI: InChI=1S/C32H33N7O2/c1-5-23-14-25(17-28(15-23)41-12-10-33-4)38-32(40)29-16-24(21(2)13-22(29)3)8-9-27-20-34-31-30(7-6-11-39(27)31)37-26-18-35-36-19-26/h6-7,11,13-20,33,37H,5,10,12H2,1-4H3,(H,35,36)(H,38,40)
• InChIKey: JTINKLGTUVSNNK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 108.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 170211326) is N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

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

The canonical SMILES for N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is CCc1cc(NC(=O)c2cc(C#Cc3cnc4c(Nc5cn[nH]c5)cccn34)c(C)cc2C)cc(OCCNC)c1.

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

The InChIKey is JTINKLGTUVSNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-5-23-14-25(17-28(15-23)41-12-10-33-4)38-32(40)29-16-24(21(2)13-22(29)3)8-9-27-20-34-31-30(7-6-11-39(27)31)37-26-18-35-36-19-26/h6-7,11,13-20,33,37H,5,10,12H2,1-4H3,(H,35,36)(H,38,40).

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

N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 547.66 g/mol, XLogP of 5.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-5-[2-(methylamino)ethoxy]phenyl]-2,4-dimethyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 170211326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).