[[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C20H16F3N7O6S2 — CID 89306874

About [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306874) has the molecular formula C20H16F3N7O6S2 and a molecular weight of 571.52 g/mol. Its IUPAC name is [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89306874
• Molecular Formula: C20H16F3N7O6S2
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.06
• IUPAC Name: [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C#N)cn3)ncn2)c1
• InChI: InChI=1S/C20H16F3N7O6S2/c1-30(36-19(31)20(21,22)23)38(34,35)13-4-5-15(37(2,32)33)14(7-13)28-17-8-18(27-11-26-17)29-16-6-3-12(9-24)10-25-16/h3-8,10-11H,1-2H3,(H2,25,26,27,28,29)
• InChIKey: OBHQJTBJBIANNI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 184.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306874) is [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C#N)cn3)ncn2)c1.

What is the InChIKey of [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The InChIKey is OBHQJTBJBIANNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O6S2/c1-30(36-19(31)20(21,22)23)38(34,35)13-4-5-15(37(2,32)33)14(7-13)28-17-8-18(27-11-26-17)29-16-6-3-12(9-24)10-25-16/h3-8,10-11H,1-2H3,(H2,25,26,27,28,29).

What are the key properties of [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

[[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 571.52 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).