2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine

C27H31F2N7O5S2 — CID 172652529

About 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine

2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 172652529) has the molecular formula C27H31F2N7O5S2 and a molecular weight of 635.72 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
• PubChem CID: 172652529
• Molecular Formula: C27H31F2N7O5S2
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.18
• IUPAC Name: 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
• SMILES: COc1c(NC2CC(C)NN2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1
• InChI: InChI=1S/C27H31F2N7O5S2/c1-16-13-22(34-33-16)30-25-24(41-2)26(35-11-4-3-5-12-35)32-27(31-25)42-21-10-9-18(14-19(21)28)43(39,40)15-17-7-6-8-20(23(17)29)36(37)38/h6-10,14,16,22,33-34H,3-5,11-13,15H2,1-2H3,(H,30,31,32)
• InChIKey: XEXCIFZBAVYOGA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 151.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	4.41
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 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

The IUPAC name of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine (CID 172652529) is 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine.

What is the SMILES notation for 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

The canonical SMILES for 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine is COc1c(NC2CC(C)NN2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1.

What is the InChIKey of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

The InChIKey is XEXCIFZBAVYOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O5S2/c1-16-13-22(34-33-16)30-25-24(41-2)26(35-11-4-3-5-12-35)32-27(31-25)42-21-10-9-18(14-19(21)28)43(39,40)15-17-7-6-8-20(23(17)29)36(37)38/h6-10,14,16,22,33-34H,3-5,11-13,15H2,1-2H3,(H,30,31,32).

What are the key properties of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 635.72 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methylpyrazolidin-3-yl)-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 172652529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).