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

C23H22ClF3N6O5S — CID 89306305

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

[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306305) has the molecular formula C23H22ClF3N6O5S and a molecular weight of 586.98 g/mol. Its IUPAC name is [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89306305
• Molecular Formula: C23H22ClF3N6O5S
• Molecular Weight: 586.98 g/mol
• Exact Mass: 586.10
• IUPAC Name: [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(N2CCOCC2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
• InChI: InChI=1S/C23H22ClF3N6O5S/c1-32(38-22(34)23(25,26)27)39(35,36)17-6-7-19(33-8-10-37-11-9-33)18(12-17)31-21-13-20(28-14-29-21)30-16-4-2-15(24)3-5-16/h2-7,12-14H,8-11H2,1H3,(H2,28,29,30,31)
• InChIKey: VWGVMQDOHULUOQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.98
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
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]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306305) is [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(N2CCOCC2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.

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

The InChIKey is VWGVMQDOHULUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O5S/c1-32(38-22(34)23(25,26)27)39(35,36)17-6-7-19(33-8-10-37-11-9-33)18(12-17)31-21-13-20(28-14-29-21)30-16-4-2-15(24)3-5-16/h2-7,12-14H,8-11H2,1H3,(H2,28,29,30,31).

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

[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 586.98 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 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]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).