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

C20H19F3N6OS — CID 78107775

IUPAC2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc2ccc(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)
InChIKeyNBMVGLGACQEAGS-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.22
Rot. Bonds4

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

2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 78107775) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID78107775
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc2ccc(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)
InChIKeyNBMVGLGACQEAGS-UHFFFAOYSA-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 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 78107775) is 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1nc2ccc(Cn3cnc4cnc(C(F)(F)F)nc43)cc2s1.
What is the InChIKey of 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is NBMVGLGACQEAGS-UHFFFAOYSA-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).
What are the key properties of 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
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 2-[[6-[[2-(trifluoromethyl)purin-9-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 78107775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).