[[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate

C20H17ClF3N5O6S2 — CID 123367595

About [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 123367595) has the molecular formula C20H17ClF3N5O6S2 and a molecular weight of 579.97 g/mol. Its IUPAC name is [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 123367595
• Molecular Formula: C20H17ClF3N5O6S2
• Molecular Weight: 579.97 g/mol
• Exact Mass: 579.03
• IUPAC Name: [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)c1ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc1CNc1cc(Nc2ccc(Cl)cc2)ncn1
• InChI: InChI=1S/C20H17ClF3N5O6S2/c1-36(31,32)16-7-6-15(37(33,34)29-35-19(30)20(22,23)24)8-12(16)10-25-17-9-18(27-11-26-17)28-14-4-2-13(21)3-5-14/h2-9,11,29H,10H2,1H3,(H2,25,26,27,28)
• InChIKey: HDFVGPZPXLXILZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 156.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.97
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 123367595) is [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc1CNc1cc(Nc2ccc(Cl)cc2)ncn1.

What is the InChIKey of [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is HDFVGPZPXLXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O6S2/c1-36(31,32)16-7-6-15(37(33,34)29-35-19(30)20(22,23)24)8-12(16)10-25-17-9-18(27-11-26-17)28-14-4-2-13(21)3-5-14/h2-9,11,29H,10H2,1H3,(H2,25,26,27,28).

What are the key properties of [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

[[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 579.97 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123367595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).