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

C21H25F3N6O3S — CID 58570770

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCNc1ccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc2c1
InChIInChI=1S/C21H25F3N6O3S/c1-9-15(19-29-12-6-11(25-2)3-4-14(12)34-19)18(30-20(27-9)26-8-21(22,23)24)28-13-5-10(7-31)16(32)17(13)33/h3-4,6,10,13,16-17,25,31-33H,5,7-8H2,1-2H3,(H2,26,27,28,30)/t10-,13-,16-,17+/m1/s1
InChIKeyLIAYPLSAUJEVTO-IXZQUYOESA-N
MW498.53 g/mol
LogP2.59
Rot. Bonds7

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570770) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570770
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCNc1ccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc2c1
InChIInChI=1S/C21H25F3N6O3S/c1-9-15(19-29-12-6-11(25-2)3-4-14(12)34-19)18(30-20(27-9)26-8-21(22,23)24)28-13-5-10(7-31)16(32)17(13)33/h3-4,6,10,13,16-17,25,31-33H,5,7-8H2,1-2H3,(H2,26,27,28,30)/t10-,13-,16-,17+/m1/s1
InChIKeyLIAYPLSAUJEVTO-IXZQUYOESA-N
XLogP2.59
TPSA135.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570770) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CNc1ccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc2c1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is LIAYPLSAUJEVTO-IXZQUYOESA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-9-15(19-29-12-6-11(25-2)3-4-14(12)34-19)18(30-20(27-9)26-8-21(22,23)24)28-13-5-10(7-31)16(32)17(13)33/h3-4,6,10,13,16-17,25,31-33H,5,7-8H2,1-2H3,(H2,26,27,28,30)/t10-,13-,16-,17+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 498.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-[5-(methylamino)-1,3-benzothiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).