4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

C30H30F3N7O3S — CID 87071244

About 4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 87071244) has the molecular formula C30H30F3N7O3S and a molecular weight of 625.68 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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 87071244
• Molecular Formula: C30H30F3N7O3S
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.21
• IUPAC Name: 4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: Cc1[nH]ncc1-c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29N7OS.C2HF3O2/c1-17-23(16-29-35-17)19-7-12-24-25(14-19)37-28(32-24)34-26-15-21(13-18-5-3-2-4-6-18)31-27(33-26)30-20-8-10-22(36)11-9-20;3-2(4,5)1(6)7/h2-7,12,14-16,20,22,36H,8-11,13H2,1H3,(H,29,35)(H2,30,31,32,33,34);(H,6,7)
• InChIKey: KYMZUSMPNVZNIL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 148.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 87071244) is 4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.O=C(O)C(F)(F)F.

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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is KYMZUSMPNVZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS.C2HF3O2/c1-17-23(16-29-35-17)19-7-12-24-25(14-19)37-28(32-24)34-26-15-21(13-18-5-3-2-4-6-18)31-27(33-26)30-20-8-10-22(36)11-9-20;3-2(4,5)1(6)7/h2-7,12,14-16,20,22,36H,8-11,13H2,1H3,(H,29,35)(H2,30,31,32,33,34);(H,6,7).

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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

4-[[4-benzyl-6-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 625.68 g/mol, XLogP of 6.47, 7 rotatable bonds, 5 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]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87071244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).