[methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C23H19F3N6O4S2 — CID 89306612

About [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 89306612) has the molecular formula C23H19F3N6O4S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89306612
• Molecular Formula: C23H19F3N6O4S2
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.09
• IUPAC Name: [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: Cc1nc(-c2cccc(Nc3cc(Nc4cccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)c4)ncn3)c2)cs1
• InChI: InChI=1S/C23H19F3N6O4S2/c1-14-29-19(12-37-14)15-5-3-6-16(9-15)30-20-11-21(28-13-27-20)31-17-7-4-8-18(10-17)38(34,35)32(2)36-22(33)23(24,25)26/h3-13H,1-2H3,(H2,27,28,30,31)
• InChIKey: UKWIOHPWLGLQKJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.04
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 [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 89306612) is [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is Cc1nc(-c2cccc(Nc3cc(Nc4cccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)c4)ncn3)c2)cs1.

What is the InChIKey of [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is UKWIOHPWLGLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O4S2/c1-14-29-19(12-37-14)15-5-3-6-16(9-15)30-20-11-21(28-13-27-20)31-17-7-4-8-18(10-17)38(34,35)32(2)36-22(33)23(24,25)26/h3-13H,1-2H3,(H2,27,28,30,31).

What are the key properties of [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

[methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 564.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).