N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide

C37H33N7O3 — CID 67161585

About N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide

N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide (PubChem CID 67161585) has the molecular formula C37H33N7O3 and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
• PubChem CID: 67161585
• Molecular Formula: C37H33N7O3
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
• SMILES: COCC(=O)N1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5ccccn45)n3)ccc2C1
• InChI: InChI=1S/C37H33N7O3/c1-47-24-34(46)43-19-16-26-21-30(14-13-28(26)23-43)40-37-38-17-15-31(41-37)36-35(42-32-12-5-6-18-44(32)36)27-10-7-11-29(22-27)39-33(45)20-25-8-3-2-4-9-25/h2-15,17-18,21-22H,16,19-20,23-24H2,1H3,(H,39,45)(H,38,40,41)
• InChIKey: ZJGSPNHQUAJWPL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide (CID 67161585) is N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide is COCC(=O)N1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5ccccn45)n3)ccc2C1.

What is the InChIKey of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

The InChIKey is ZJGSPNHQUAJWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O3/c1-47-24-34(46)43-19-16-26-21-30(14-13-28(26)23-43)40-37-38-17-15-31(41-37)36-35(42-32-12-5-6-18-44(32)36)27-10-7-11-29(22-27)39-33(45)20-25-8-3-2-4-9-25/h2-15,17-18,21-22H,16,19-20,23-24H2,1H3,(H,39,45)(H,38,40,41).

What are the key properties of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide has a molecular weight of 623.72 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).