trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C20H19F3N6OS — CID 71549047

IUPACtrans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cnc(C(F)(F)F)nc43)cc2s1
InChIInChI=1S/C20H19F3N6OS/c21-20(22,23)18-24-8-14-17(28-18)29(10-25-14)9-11-5-6-13-16(7-11)31-19(27-13)26-12-3-1-2-4-15(12)30/h5-8,10,12,15,30H,1-4,9H2,(H,26,27)/t12-,15-/m1/s1
InChIKeyNBMVGLGACQEAGS-IUODEOHRSA-N
MW448.47 g/mol
LogP4.22
Rot. Bonds4

About trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 71549047) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID71549047
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Nametrans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cnc(C(F)(F)F)nc43)cc2s1
InChIInChI=1S/C20H19F3N6OS/c21-20(22,23)18-24-8-14-17(28-18)29(10-25-14)9-11-5-6-13-16(7-11)31-19(27-13)26-12-3-1-2-4-15(12)30/h5-8,10,12,15,30H,1-4,9H2,(H,26,27)/t12-,15-/m1/s1
InChIKeyNBMVGLGACQEAGS-IUODEOHRSA-N
XLogP4.22
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 71549047) is trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cnc(C(F)(F)F)nc43)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is NBMVGLGACQEAGS-IUODEOHRSA-N. The full InChI is InChI=1S/C20H19F3N6OS/c21-20(22,23)18-24-8-14-17(28-18)29(10-25-14)9-11-5-6-13-16(7-11)31-19(27-13)26-12-3-1-2-4-15(12)30/h5-8,10,12,15,30H,1-4,9H2,(H,26,27)/t12-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 448.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 71549047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).