3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide

C25H25FN8O6S2 — CID 122625367

About 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide

3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 122625367) has the molecular formula C25H25FN8O6S2 and a molecular weight of 616.66 g/mol. Its IUPAC name is 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide
• PubChem CID: 122625367
• Molecular Formula: C25H25FN8O6S2
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.13
• IUPAC Name: 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2F)nc1N1CCOCC1
• InChI: InChI=1S/C25H25FN8O6S2/c1-15-12-21(31-30-15)27-23-22(39-2)24(33-8-10-40-11-9-33)29-25(28-23)41-20-7-6-18(14-19(20)26)42(37,38)32-16-4-3-5-17(13-16)34(35)36/h3-7,12-14,32H,8-11H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: CTCHPNLXNXGILH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 177.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide?

The IUPAC name of 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide (CID 122625367) is 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide.

What is the SMILES notation for 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide?

The canonical SMILES for 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2F)nc1N1CCOCC1.

What is the InChIKey of 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide?

The InChIKey is CTCHPNLXNXGILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O6S2/c1-15-12-21(31-30-15)27-23-22(39-2)24(33-8-10-40-11-9-33)29-25(28-23)41-20-7-6-18(14-19(20)26)42(37,38)32-16-4-3-5-17(13-16)34(35)36/h3-7,12-14,32H,8-11H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide?

3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 616.66 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 122625367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).