[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C21H16ClF6N5O5S — CID 89306627

About [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306627) has the molecular formula C21H16ClF6N5O5S and a molecular weight of 599.90 g/mol. Its IUPAC name is [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89306627
• Molecular Formula: C21H16ClF6N5O5S
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.05
• IUPAC Name: [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
• InChI: InChI=1S/C21H16ClF6N5O5S/c1-33(38-19(34)21(26,27)28)39(35,36)14-6-7-16(37-10-20(23,24)25)15(8-14)32-18-9-17(29-11-30-18)31-13-4-2-12(22)3-5-13/h2-9,11H,10H2,1H3,(H2,29,30,31,32)
• InChIKey: BFVWSXZIWDXPJO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306627) is [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.

What is the InChIKey of [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The InChIKey is BFVWSXZIWDXPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N5O5S/c1-33(38-19(34)21(26,27)28)39(35,36)14-6-7-16(37-10-20(23,24)25)15(8-14)32-18-9-17(29-11-30-18)31-13-4-2-12(22)3-5-13/h2-9,11H,10H2,1H3,(H2,29,30,31,32).

What are the key properties of [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 599.90 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).