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

C20H28N6O3S — CID 171522466

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

N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522466) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
• PubChem CID: 171522466
• Molecular Formula: C20H28N6O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.19
• IUPAC Name: N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
• SMILES: CC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc(C#N)cc2)nc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C20H28N6O3S/c1-13(2)9-17(12-27)22-19-23-18(24-20(25-19)26-30(4,28)29)10-14(3)16-7-5-15(11-21)6-8-16/h5-8,13-14,17,27H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t14?,17-/m1/s1
• InChIKey: LRWZKLZUFKDDOH-FBMWCMRBSA-N
• XLogP: 2.28
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 171522466) is N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

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

The canonical SMILES for N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc(C#N)cc2)nc(NS(C)(=O)=O)n1.

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

The InChIKey is LRWZKLZUFKDDOH-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-13(2)9-17(12-27)22-19-23-18(24-20(25-19)26-30(4,28)29)10-14(3)16-7-5-15(11-21)6-8-16/h5-8,13-14,17,27H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t14?,17-/m1/s1.

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

N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).