[4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C30H28F3N7O2S — CID 87071245

About [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87071245) has the molecular formula C30H28F3N7O2S and a molecular weight of 607.66 g/mol. Its IUPAC name is [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 87071245
• Molecular Formula: C30H28F3N7O2S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.20
• IUPAC Name: [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: Cc1[nH]ncc1-c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(OC(=O)C(F)(F)F)CC4)n3)sc2c1
• InChI: InChI=1S/C30H28F3N7O2S/c1-17-23(16-34-40-17)19-7-12-24-25(14-19)43-29(37-24)39-26-15-21(13-18-5-3-2-4-6-18)36-28(38-26)35-20-8-10-22(11-9-20)42-27(41)30(31,32)33/h2-7,12,14-16,20,22H,8-11,13H2,1H3,(H,34,40)(H2,35,36,37,38,39)
• InChIKey: HPIPAQIOBIMFKF-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 87071245) is [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is Cc1[nH]ncc1-c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(OC(=O)C(F)(F)F)CC4)n3)sc2c1.

What is the InChIKey of [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is HPIPAQIOBIMFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2S/c1-17-23(16-34-40-17)19-7-12-24-25(14-19)43-29(37-24)39-26-15-21(13-18-5-3-2-4-6-18)36-28(38-26)35-20-8-10-22(11-9-20)42-27(41)30(31,32)33/h2-7,12,14-16,20,22H,8-11,13H2,1H3,(H,34,40)(H2,35,36,37,38,39).

What are the key properties of [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 607.66 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87071245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).