2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

C30H37FN8O5S2 — CID 122625337

About 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 122625337) has the molecular formula C30H37FN8O5S2 and a molecular weight of 672.81 g/mol. Its IUPAC name is 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
• PubChem CID: 122625337
• Molecular Formula: C30H37FN8O5S2
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.23
• IUPAC Name: 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
• SMILES: COC1=C(N2CCN(CCN(C)C)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)N=C1
• InChI: InChI=1S/C30H37FN8O5S2/c1-21-18-27(34-33-21)38-29(37-16-14-36(15-17-37)13-12-35(2)3)26(44-4)19-32-30(38)45-23-8-10-24(11-9-23)46(42,43)20-22-6-5-7-25(28(22)31)39(40)41/h5-11,18-19,30H,12-17,20H2,1-4H3,(H,33,34)
• InChIKey: PIUIMEPIKXRSPK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 140.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 122625337) is 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is COC1=C(N2CCN(CCN(C)C)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)N=C1.

What is the InChIKey of 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

The InChIKey is PIUIMEPIKXRSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O5S2/c1-21-18-27(34-33-21)38-29(37-16-14-36(15-17-37)13-12-35(2)3)26(44-4)19-32-30(38)45-23-8-10-24(11-9-23)46(42,43)20-22-6-5-7-25(28(22)31)39(40)41/h5-11,18-19,30H,12-17,20H2,1-4H3,(H,33,34).

What are the key properties of 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 672.81 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 122625337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).