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

C21H17BrF6N6O5S — CID 89306940

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

[[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306940) has the molecular formula C21H17BrF6N6O5S and a molecular weight of 659.36 g/mol. Its IUPAC name is [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89306940
• Molecular Formula: C21H17BrF6N6O5S
• Molecular Weight: 659.36 g/mol
• Exact Mass: 658.01
• IUPAC Name: [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(Br)nc(Nc2cc(Nc3cc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)ccc3OCC(F)(F)F)ncn2)c1
• InChI: InChI=1S/C21H17BrF6N6O5S/c1-11-5-15(22)32-18(6-11)33-17-8-16(29-10-30-17)31-13-7-12(3-4-14(13)38-9-20(23,24)25)40(36,37)34(2)39-19(35)21(26,27)28/h3-8,10H,9H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: PADWMFACNYYUGJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.36
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306940) is [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is Cc1cc(Br)nc(Nc2cc(Nc3cc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)ccc3OCC(F)(F)F)ncn2)c1.

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

The InChIKey is PADWMFACNYYUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF6N6O5S/c1-11-5-15(22)32-18(6-11)33-17-8-16(29-10-30-17)31-13-7-12(3-4-14(13)38-9-20(23,24)25)40(36,37)34(2)39-19(35)21(26,27)28/h3-8,10H,9H2,1-2H3,(H2,29,30,31,32,33).

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

[[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 659.36 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).