2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C32H38F2N8O5S2 — CID 134363298

About 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363298) has the molecular formula C32H38F2N8O5S2 and a molecular weight of 716.84 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363298
• Molecular Formula: C32H38F2N8O5S2
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.24
• IUPAC Name: 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: CNCCC1CCN(c2nc(Sc3ccc(S(=O)(=O)C(C)(C)c4cccc([N+](=O)[O-])c4F)cc3F)nc(Nc3cc(C)[nH]n3)c2OC)CC1
• InChI: InChI=1S/C32H38F2N8O5S2/c1-19-17-26(40-39-19)36-29-28(47-5)30(41-15-12-20(13-16-41)11-14-35-4)38-31(37-29)48-25-10-9-21(18-23(25)33)49(45,46)32(2,3)22-7-6-8-24(27(22)34)42(43)44/h6-10,17-18,20,35H,11-16H2,1-5H3,(H2,36,37,38,39,40)
• InChIKey: ZZKKFMLWGMUWGT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 168.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	6.13
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-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363298) is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is CNCCC1CCN(c2nc(Sc3ccc(S(=O)(=O)C(C)(C)c4cccc([N+](=O)[O-])c4F)cc3F)nc(Nc3cc(C)[nH]n3)c2OC)CC1.

What is the InChIKey of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is ZZKKFMLWGMUWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O5S2/c1-19-17-26(40-39-19)36-29-28(47-5)30(41-15-12-20(13-16-41)11-14-35-4)38-31(37-29)48-25-10-9-21(18-23(25)33)49(45,46)32(2,3)22-7-6-8-24(27(22)34)42(43)44/h6-10,17-18,20,35H,11-16H2,1-5H3,(H2,36,37,38,39,40).

What are the key properties of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 716.84 g/mol, XLogP of 6.13, 13 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-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).