4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C25H21F6N5OS — CID 87070502

About 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87070502) has the molecular formula C25H21F6N5OS and a molecular weight of 553.53 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 87070502
• Molecular Formula: C25H21F6N5OS
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.14
• IUPAC Name: 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Nc3nc4ccc(C(F)(F)F)cc4s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C25H21F6N5OS/c26-15-4-1-13(2-5-15)24(27,28)20-12-21(35-22(34-20)32-16-6-8-17(37)9-7-16)36-23-33-18-10-3-14(25(29,30)31)11-19(18)38-23/h1-5,10-12,16-17,37H,6-9H2,(H2,32,33,34,35,36)
• InChIKey: OFHXNHAZUHLTBM-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87070502) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3nc4ccc(C(F)(F)F)cc4s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1.

What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is OFHXNHAZUHLTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5OS/c26-15-4-1-13(2-5-15)24(27,28)20-12-21(35-22(34-20)32-16-6-8-17(37)9-7-16)36-23-33-18-10-3-14(25(29,30)31)11-19(18)38-23/h1-5,10-12,16-17,37H,6-9H2,(H2,32,33,34,35,36).

What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 553.53 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87070502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).