4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide

C25H25N5O3S — CID 5011436

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide (PubChem CID 5011436) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide
• PubChem CID: 5011436
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide
• SMILES: Cc1cc(C)n2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2n1
• InChI: InChI=1S/C25H25N5O3S/c1-17-13-18(2)30-16-22(28-25(30)27-17)14-26-24(31)20-7-9-23(10-8-20)34(32,33)29-12-11-19-5-3-4-6-21(19)15-29/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: LNMTZKQJGAXKFG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide (CID 5011436) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide is Cc1cc(C)n2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2n1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide?

The InChIKey is LNMTZKQJGAXKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17-13-18(2)30-16-22(28-25(30)27-17)14-26-24(31)20-7-9-23(10-8-20)34(32,33)29-12-11-19-5-3-4-6-21(19)15-29/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,26,31).

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 5011436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).