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

C25H24F3N5OS — CID 73351136

IUPAC4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(C(F)(F)F)cc4s3)n2)CC1
InChIInChI=1S/C25H24F3N5OS/c26-25(27,28)16-6-11-20-21(13-16)35-24(31-20)33-22-14-18(12-15-4-2-1-3-5-15)30-23(32-22)29-17-7-9-19(34)10-8-17/h1-6,11,13-14,17,19,34H,7-10,12H2,(H2,29,30,31,32,33)
InChIKeyRWUJEVMUBYCUBS-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.15
Rot. Bonds6

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

4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73351136) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID73351136
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(C(F)(F)F)cc4s3)n2)CC1
InChIInChI=1S/C25H24F3N5OS/c26-25(27,28)16-6-11-20-21(13-16)35-24(31-20)33-22-14-18(12-15-4-2-1-3-5-15)30-23(32-22)29-17-7-9-19(34)10-8-17/h1-6,11,13-14,17,19,34H,7-10,12H2,(H2,29,30,31,32,33)
InChIKeyRWUJEVMUBYCUBS-UHFFFAOYSA-N
XLogP6.15
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73351136) is 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(C(F)(F)F)cc4s3)n2)CC1.
What is the InChIKey of 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is RWUJEVMUBYCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c26-25(27,28)16-6-11-20-21(13-16)35-24(31-20)33-22-14-18(12-15-4-2-1-3-5-15)30-23(32-22)29-17-7-9-19(34)10-8-17/h1-6,11,13-14,17,19,34H,7-10,12H2,(H2,29,30,31,32,33).
What are the key properties of 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 499.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).