N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide

C30H38N8O3S2 — CID 66560481

About N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide

N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560481) has the molecular formula C30H38N8O3S2 and a molecular weight of 622.82 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
• PubChem CID: 66560481
• Molecular Formula: C30H38N8O3S2
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
• SMILES: CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCOC)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
• InChI: InChI=1S/C30H38N8O3S2/c1-3-8-22-12-14-26(15-13-22)43(39,40)33-20-25-11-7-17-38(25)30-36-28(31-16-18-41-2)35-29(37-30)32-19-24-21-42-27(34-24)23-9-5-4-6-10-23/h4-6,9-10,12-15,21,25,33H,3,7-8,11,16-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1
• InChIKey: QCSVTUWGHTXJAB-RUZDIDTESA-N
• XLogP: 4.57
• TPSA: 134.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560481) is N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

What is the SMILES notation for N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?

The canonical SMILES for N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCOC)nc(NCc3csc(-c4ccccc4)n3)n2)cc1.

What is the InChIKey of N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?

The InChIKey is QCSVTUWGHTXJAB-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N8O3S2/c1-3-8-22-12-14-26(15-13-22)43(39,40)33-20-25-11-7-17-38(25)30-36-28(31-16-18-41-2)35-29(37-30)32-19-24-21-42-27(34-24)23-9-5-4-6-10-23/h4-6,9-10,12-15,21,25,33H,3,7-8,11,16-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1.

What are the key properties of N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?

N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 622.82 g/mol, XLogP of 4.57, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 66560481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).