(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol

C22H23F3N8O2S — CID 58570473

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cn3ccnn3)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H23F3N8O2S/c1-11-16(20-30-13-4-2-3-5-15(13)36-20)19(31-21(28-11)26-10-22(23,24)25)29-14-8-12(17(34)18(14)35)9-33-7-6-27-32-33/h2-7,12,14,17-18,34-35H,8-10H2,1H3,(H2,26,28,29,31)/t12-,14-,17-,18+/m1/s1
InChIKeyAOQOVENXQUSVRM-FOZNTRSISA-N
MW520.54 g/mol
LogP2.85
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol (PubChem CID 58570473) has the molecular formula C22H23F3N8O2S and a molecular weight of 520.54 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol
PubChem CID58570473
Molecular FormulaC22H23F3N8O2S
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cn3ccnn3)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H23F3N8O2S/c1-11-16(20-30-13-4-2-3-5-15(13)36-20)19(31-21(28-11)26-10-22(23,24)25)29-14-8-12(17(34)18(14)35)9-33-7-6-27-32-33/h2-7,12,14,17-18,34-35H,8-10H2,1H3,(H2,26,28,29,31)/t12-,14-,17-,18+/m1/s1
InChIKeyAOQOVENXQUSVRM-FOZNTRSISA-N
XLogP2.85
TPSA133.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol (CID 58570473) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cn3ccnn3)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol?
The InChIKey is AOQOVENXQUSVRM-FOZNTRSISA-N. The full InChI is InChI=1S/C22H23F3N8O2S/c1-11-16(20-30-13-4-2-3-5-15(13)36-20)19(31-21(28-11)26-10-22(23,24)25)29-14-8-12(17(34)18(14)35)9-33-7-6-27-32-33/h2-7,12,14,17-18,34-35H,8-10H2,1H3,(H2,26,28,29,31)/t12-,14-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol has a molecular weight of 520.54 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(triazol-1-ylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).