N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C24H23F2N5O4S2 — CID 162647972

About N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 162647972) has the molecular formula C24H23F2N5O4S2 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 162647972
• Molecular Formula: C24H23F2N5O4S2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2cc3c(N4C[C@@H](C)O[C@@H](C)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C24H23F2N5O4S2/c1-13-10-31(11-14(2)35-13)22-17-8-20(36-24(17)29-12-28-22)15-6-19(23(34-3)27-9-15)30-37(32,33)21-5-4-16(25)7-18(21)26/h4-9,12-14,30H,10-11H2,1-3H3/t13-,14+
• InChIKey: SHQSUCIKRILTJV-OKILXGFUSA-N
• XLogP: 4.45
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 162647972) is N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc3c(N4C[C@@H](C)O[C@@H](C)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is SHQSUCIKRILTJV-OKILXGFUSA-N. The full InChI is InChI=1S/C24H23F2N5O4S2/c1-13-10-31(11-14(2)35-13)22-17-8-20(36-24(17)29-12-28-22)15-6-19(23(34-3)27-9-15)30-37(32,33)21-5-4-16(25)7-18(21)26/h4-9,12-14,30H,10-11H2,1-3H3/t13-,14+.

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

N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 547.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 162647972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).