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

C27H23F2N7O4S — CID 122625472

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

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 122625472) has the molecular formula C27H23F2N7O4S and a molecular weight of 579.59 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
• PubChem CID: 122625472
• Molecular Formula: C27H23F2N7O4S
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.15
• IUPAC Name: 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C#Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
• InChI: InChI=1S/C27H23F2N7O4S/c1-16-14-22(34-33-16)30-25-24(39-2)26(35-10-12-40-13-11-35)32-27(31-25)41-21-9-7-17(15-19(21)28)6-8-18-4-3-5-20(23(18)29)36(37)38/h3-5,7,9,14-15H,10-13H2,1-2H3,(H2,30,31,32,33,34)
• InChIKey: LQFOQTUPHHFETA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 131.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 122625472) is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

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

The canonical SMILES for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C#Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1.

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

The InChIKey is LQFOQTUPHHFETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O4S/c1-16-14-22(34-33-16)30-25-24(39-2)26(35-10-12-40-13-11-35)32-27(31-25)41-21-9-7-17(15-19(21)28)6-8-18-4-3-5-20(23(18)29)36(37)38/h3-5,7,9,14-15H,10-13H2,1-2H3,(H2,30,31,32,33,34).

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

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 579.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 122625472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).