N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C35H31N7O3S — CID 52934755

About N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 52934755) has the molecular formula C35H31N7O3S and a molecular weight of 629.75 g/mol. Its IUPAC name is N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 52934755
• Molecular Formula: C35H31N7O3S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.22
• IUPAC Name: N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
• SMILES: COCC(=O)N1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2C1
• InChI: InChI=1S/C35H31N7O3S/c1-45-22-32(44)41-16-13-23-10-11-27(19-25(23)21-41)38-35-36-14-12-29(39-35)34-33(40-30-9-2-3-15-42(30)34)24-6-4-7-26(18-24)37-31(43)20-28-8-5-17-46-28/h2-12,14-15,17-19H,13,16,20-22H2,1H3,(H,37,43)(H,36,38,39)
• InChIKey: LFRVMZYZQOYFND-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 52934755) is N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is COCC(=O)N1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2C1.

What is the InChIKey of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is LFRVMZYZQOYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O3S/c1-45-22-32(44)41-16-13-23-10-11-27(19-25(23)21-41)38-35-36-14-12-29(39-35)34-33(40-30-9-2-3-15-42(30)34)24-6-4-7-26(18-24)37-31(43)20-28-8-5-17-46-28/h2-12,14-15,17-19H,13,16,20-22H2,1H3,(H,37,43)(H,36,38,39).

What are the key properties of N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 629.75 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 52934755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).