2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

C23H21F2N5O4S2 — CID 162371696

About 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162371696) has the molecular formula C23H21F2N5O4S2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 162371696
• Molecular Formula: C23H21F2N5O4S2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.10
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2cc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H21F2N5O4S2/c1-13-11-34-6-5-30(13)21-16-9-19(35-23(16)28-12-27-21)14-7-18(22(33-2)26-10-14)29-36(31,32)20-4-3-15(24)8-17(20)25/h3-4,7-10,12-13,29H,5-6,11H2,1-2H3/t13-/m0/s1
• InChIKey: NHXSXYJRGCSCSS-ZDUSSCGKSA-N
• XLogP: 4.07
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162371696) is 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is NHXSXYJRGCSCSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F2N5O4S2/c1-13-11-34-6-5-30(13)21-16-9-19(35-23(16)28-12-27-21)14-7-18(22(33-2)26-10-14)29-36(31,32)20-4-3-15(24)8-17(20)25/h3-4,7-10,12-13,29H,5-6,11H2,1-2H3/t13-/m0/s1.

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

2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 533.58 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162371696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).