2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

C21H23F3N6O3S — CID 91284373

IUPAC2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
SMILESCCc1nccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3NC3(O)CCC4C(O)C43O)nc12
InChIInChI=1S/C21H23F3N6O3S/c1-3-11-14-12(5-7-25-11)34-17(28-14)13-9(2)27-18(26-8-20(22,23)24)29-16(13)30-19(32)6-4-10-15(31)21(10,19)33/h5,7,10,15,31-33H,3-4,6,8H2,1-2H3,(H2,26,27,29,30)
InChIKeyMLQFVVBYLCPVCP-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.61
Rot. Bonds6

About 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol

2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (PubChem CID 91284373) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.

Molecular Properties

Compound Name2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
PubChem CID91284373
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
SMILESCCc1nccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3NC3(O)CCC4C(O)C43O)nc12
InChIInChI=1S/C21H23F3N6O3S/c1-3-11-14-12(5-7-25-11)34-17(28-14)13-9(2)27-18(26-8-20(22,23)24)29-16(13)30-19(32)6-4-10-15(31)21(10,19)33/h5,7,10,15,31-33H,3-4,6,8H2,1-2H3,(H2,26,27,29,30)
InChIKeyMLQFVVBYLCPVCP-UHFFFAOYSA-N
XLogP2.61
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
CID 123244734
(1S,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143945884
1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91282323
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123734093
(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90366153
2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine
CID 123417334
(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 122532250
(1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 88917017
(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 143945454
1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
CID 123889004
1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 123735288
(1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol
CID 163543103

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
The IUPAC name of 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol (CID 91284373) is 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol.
What is the SMILES notation for 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
The canonical SMILES for 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is CCc1nccc2sc(-c3c(C)nc(NCC(F)(F)F)nc3NC3(O)CCC4C(O)C43O)nc12.
What is the InChIKey of 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
The InChIKey is MLQFVVBYLCPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-3-11-14-12(5-7-25-11)34-17(28-14)13-9(2)27-18(26-8-20(22,23)24)29-16(13)30-19(32)6-4-10-15(31)21(10,19)33/h5,7,10,15,31-33H,3-4,6,8H2,1-2H3,(H2,26,27,29,30).
What are the key properties of 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol?
2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol has a molecular weight of 496.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol is sourced from PubChem (CID 91284373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).