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

C25H24F3N5O2S — CID 73355623

IUPAC4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H24F3N5O2S/c1-35-18-10-11-19-20(12-18)36-24(30-19)33-22-13-21(25(27,28)14-2-4-15(26)5-3-14)31-23(32-22)29-16-6-8-17(34)9-7-16/h2-5,10-13,16-17,34H,6-9H2,1H3,(H2,29,30,31,32,33)
InChIKeyYSUBPTBQVXDZFZ-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.83
Rot. Bonds7

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

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73355623) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID73355623
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H24F3N5O2S/c1-35-18-10-11-19-20(12-18)36-24(30-19)33-22-13-21(25(27,28)14-2-4-15(26)5-3-14)31-23(32-22)29-16-6-8-17(34)9-7-16/h2-5,10-13,16-17,34H,6-9H2,1H3,(H2,29,30,31,32,33)
InChIKeyYSUBPTBQVXDZFZ-UHFFFAOYSA-N
XLogP5.83
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-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-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73355623) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-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-methoxy-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-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is YSUBPTBQVXDZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-35-18-10-11-19-20(12-18)36-24(30-19)33-22-13-21(25(27,28)14-2-4-15(26)5-3-14)31-23(32-22)29-16-6-8-17(34)9-7-16/h2-5,10-13,16-17,34H,6-9H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 515.56 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73355623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).