N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H22F2N6O4S2 — CID 162371664

About N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 162371664) has the molecular formula C23H22F2N6O4S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 162371664
• Molecular Formula: C23H22F2N6O4S2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.11
• IUPAC Name: N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2nc3c(N4CC(C)OC(C)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H22F2N6O4S2/c1-12-9-31(10-13(2)35-12)20-19-23(28-11-27-20)36-22(29-19)14-6-17(21(34-3)26-8-14)30-37(32,33)18-5-4-15(24)7-16(18)25/h4-8,11-13,30H,9-10H2,1-3H3
• InChIKey: LYTVUBUSBPTPLN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 162371664) is N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2nc3c(N4CC(C)OC(C)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is LYTVUBUSBPTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4S2/c1-12-9-31(10-13(2)35-12)20-19-23(28-11-27-20)36-22(29-19)14-6-17(21(34-3)26-8-14)30-37(32,33)18-5-4-15(24)7-16(18)25/h4-8,11-13,30H,9-10H2,1-3H3.

What are the key properties of N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 548.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 162371664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).