2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine

C28H28F5N7O3S2 — CID 134363194

About 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine

2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine (PubChem CID 134363194) has the molecular formula C28H28F5N7O3S2 and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine
• PubChem CID: 134363194
• Molecular Formula: C28H28F5N7O3S2
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.16
• IUPAC Name: 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)cc(F)c3F)cc2F)nc1N1CCNCC1
• InChI: InChI=1S/C28H28F5N7O3S2/c1-14-11-20(39-38-14)35-25-24(43-4)26(40-9-7-34-8-10-40)37-27(36-25)44-19-6-5-15(12-16(19)29)45(41,42)28(2,3)21-22(32)17(30)13-18(31)23(21)33/h5-6,11-13,34H,7-10H2,1-4H3,(H2,35,36,37,38,39)
• InChIKey: JGYCFIHRGNCIJG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine?

The IUPAC name of 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine (CID 134363194) is 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine.

What is the SMILES notation for 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine?

The canonical SMILES for 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)cc(F)c3F)cc2F)nc1N1CCNCC1.

What is the InChIKey of 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine?

The InChIKey is JGYCFIHRGNCIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O3S2/c1-14-11-20(39-38-14)35-25-24(43-4)26(40-9-7-34-8-10-40)37-27(36-25)44-19-6-5-15(12-16(19)29)45(41,42)28(2,3)21-22(32)17(30)13-18(31)23(21)33/h5-6,11-13,34H,7-10H2,1-4H3,(H2,35,36,37,38,39).

What are the key properties of 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine?

2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 669.70 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 134363194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).