N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide

C23H34N6O4S — CID 171522425

About N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide

N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522425) has the molecular formula C23H34N6O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
• PubChem CID: 171522425
• Molecular Formula: C23H34N6O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.24
• IUPAC Name: N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
• SMILES: CC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc3c(c2)CN(C)C(=O)C3)nc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C23H34N6O4S/c1-14(2)8-19(13-30)24-22-25-20(26-23(27-22)28-34(5,32)33)9-15(3)16-6-7-17-11-21(31)29(4)12-18(17)10-16/h6-7,10,14-15,19,30H,8-9,11-13H2,1-5H3,(H2,24,25,26,27,28)/t15?,19-/m1/s1
• InChIKey: ZIICDSQFJCTLDT-XCWJXAQQSA-N
• XLogP: 1.92
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide (CID 171522425) is N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc3c(c2)CN(C)C(=O)C3)nc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

The InChIKey is ZIICDSQFJCTLDT-XCWJXAQQSA-N. The full InChI is InChI=1S/C23H34N6O4S/c1-14(2)8-19(13-30)24-22-25-20(26-23(27-22)28-34(5,32)33)9-15(3)16-6-7-17-11-21(31)29(4)12-18(17)10-16/h6-7,10,14-15,19,30H,8-9,11-13H2,1-5H3,(H2,24,25,26,27,28)/t15?,19-/m1/s1.

What are the key properties of N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide?

N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 490.63 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).