2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide

C28H31F2N7O4S2 — CID 122432528

About 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 122432528) has the molecular formula C28H31F2N7O4S2 and a molecular weight of 631.73 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 122432528
• Molecular Formula: C28H31F2N7O4S2
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.18
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4)csc23)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H31F2N7O4S2/c1-35-5-7-36(8-6-35)16-19-17-42-26-24(32-28(33-25(19)26)37-9-11-41-12-10-37)18-13-22(27(40-2)31-15-18)34-43(38,39)23-4-3-20(29)14-21(23)30/h3-4,13-15,17,34H,5-12,16H2,1-2H3
• InChIKey: GBCGRBDNTRLEPK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 113.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide (CID 122432528) is 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4)csc23)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is GBCGRBDNTRLEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O4S2/c1-35-5-7-36(8-6-35)16-19-17-42-26-24(32-28(33-25(19)26)37-9-11-41-12-10-37)18-13-22(27(40-2)31-15-18)34-43(38,39)23-4-3-20(29)14-21(23)30/h3-4,13-15,17,34H,5-12,16H2,1-2H3.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 631.73 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122432528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).