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

C18H13Cl2F3N6O4S — CID 89307016

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

[[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89307016) has the molecular formula C18H13Cl2F3N6O4S and a molecular weight of 537.31 g/mol. Its IUPAC name is [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89307016
• Molecular Formula: C18H13Cl2F3N6O4S
• Molecular Weight: 537.31 g/mol
• Exact Mass: 536.00
• IUPAC Name: [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
• InChI: InChI=1S/C18H13Cl2F3N6O4S/c1-29(33-17(30)18(21,22)23)34(31,32)11-3-4-12(20)13(6-11)27-15-7-16(26-9-25-15)28-14-5-2-10(19)8-24-14/h2-9H,1H3,(H2,24,25,26,27,28)
• InChIKey: FANJYWHTKGXFQW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.31
LogP ≤ 5	4.31
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 [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89307016) is [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

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

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

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

The InChIKey is FANJYWHTKGXFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N6O4S/c1-29(33-17(30)18(21,22)23)34(31,32)11-3-4-12(20)13(6-11)27-15-7-16(26-9-25-15)28-14-5-2-10(19)8-24-14/h2-9H,1H3,(H2,24,25,26,27,28).

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

[[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 537.31 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89307016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).