N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide

C19H22ClN9O4S — CID 59548437

About N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide

N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide (PubChem CID 59548437) has the molecular formula C19H22ClN9O4S and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide
• PubChem CID: 59548437
• Molecular Formula: C19H22ClN9O4S
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide
• SMILES: COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1
• InChI: InChI=1S/C19H22ClN9O4S/c1-11-24-18(27-19(21)25-11)14-8-13(32-2)10-23-17(14)26-12-7-15(16(20)22-9-12)28-34(30,31)29-3-5-33-6-4-29/h7-10,28H,3-6H2,1-2H3,(H,23,26)(H2,21,24,25,27)
• InChIKey: JQXMRKGWLJIJAG-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 170.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide?

The IUPAC name of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide (CID 59548437) is N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide.

What is the SMILES notation for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide?

The canonical SMILES for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide is COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1.

What is the InChIKey of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide?

The InChIKey is JQXMRKGWLJIJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN9O4S/c1-11-24-18(27-19(21)25-11)14-8-13(32-2)10-23-17(14)26-12-7-15(16(20)22-9-12)28-34(30,31)29-3-5-33-6-4-29/h7-10,28H,3-6H2,1-2H3,(H,23,26)(H2,21,24,25,27).

What are the key properties of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide?

N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide has a molecular weight of 507.96 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-methoxy-2-pyridinyl]amino]-2-chloro-3-pyridinyl]morpholine-4-sulfonamide is sourced from PubChem (CID 59548437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).