6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C30H34F3N9O5S2 — CID 122625439

About 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 122625439) has the molecular formula C30H34F3N9O5S2 and a molecular weight of 721.79 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 122625439
• Molecular Formula: C30H34F3N9O5S2
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.21
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C30H34F3N9O5S2/c1-18-16-24(38-37-18)34-28-26(47-4)29(41-14-12-40(13-15-41)11-10-39(2)3)36-30(35-28)48-23-9-8-19(17-21(23)31)49(45,46)27(33)20-6-5-7-22(25(20)32)42(43)44/h5-9,16-17,27H,10-15H2,1-4H3,(H2,34,35,36,37,38)
• InChIKey: SMZZSXKUZMOTAX-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 162.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 122625439) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(F)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is SMZZSXKUZMOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O5S2/c1-18-16-24(38-37-18)34-28-26(47-4)29(41-14-12-40(13-15-41)11-10-39(2)3)36-30(35-28)48-23-9-8-19(17-21(23)31)49(45,46)27(33)20-6-5-7-22(25(20)32)42(43)44/h5-9,16-17,27H,10-15H2,1-4H3,(H2,34,35,36,37,38).

What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 721.79 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[2-fluoro-4-[fluoro-(2-fluoro-3-nitrophenyl)methyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 122625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).