(1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C217H250Cl2F28N54O33 — CID 161394263

IUPAC(1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC(O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC(O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H](CO)O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H]([C@@H](C)O)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@]1(C)F.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21.C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.Fc1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C21H22F2N4O3.C21H22F2N4O2.C20H20F2N4O3.C20H18F2N4O3.C14H16ClF2N3O.3C14H18F2N4O2.C14H18F2N4O.3C13H16F2N4O3.C12H14F2N4O3.C8H15FO2.C6H3ClFN3/c1-11-16(12(2)28)30-20(21(11,3)23)27-9-14(22)15-17(24-10-25-18(15)27)26-19(29)13-7-5-4-6-8-13;1-4-15-12(2)21(3,23)20(29-15)27-10-14(22)16-17(24-11-25-18(16)27)26-19(28)13-8-6-5-7-9-13;2*1-11-14(9-27)29-19(20(11,2)22)26-8-13(21)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12;1-4-9-7(2)14(3,17)13(21-9)20-5-8(16)10-11(15)18-6-19-12(10)20;3*1-6-10(7(2)21)22-13(14(6,3)16)20-4-8(15)9-11(17)18-5-19-12(9)20;1-4-9-7(2)14(3,16)13(21-9)20-5-8(15)10-11(17)18-6-19-12(10)20;3*1-5(20)8-9(21)13(2,15)12(22-8)19-3-6(14)7-10(16)17-4-18-11(7)19;1-12(14)8(20)6(3-19)21-11(12)18-2-5(13)7-9(15)16-4-17-10(7)18;1-4-6-5(2)8(3,9)7(10)11-6;7-5-4-3(8)1-9-6(4)11-2-10-5/h4-12,16,20,28H,1-3H3,(H,24,25,26,29);5-12,15,20H,4H2,1-3H3,(H,24,25,26,28);3-8,10-11,14,19,27H,9H2,1-2H3,(H,23,24,25,28);3-11,14,19H,1-2H3,(H,23,24,25,28);5-7,9,13H,4H2,1-3H3;3*4-7,10,13,21H,1-3H3,(H2,17,18,19);5-7,9,13H,4H2,1-3H3,(H2,17,18,19);3*3-5,8-9,12,20-21H,1-2H3,(H2,16,17,18);2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17);5-7,10H,4H2,1-3H3;1-2H,(H,9,10,11)/t11-,12?,16+,20-,21-;12-,15-,20-,21-;2*11-,14-,19-,20-;7-,9-,13-,14-;6-,7?,10+,13-,14-;6-,7+,10+,13-,14-;6-,7-,10+,13-,14-;7-,9-,13-,14-;5?,8-,9-,12-,13-;5-,8+,9+,12+,13+;5-,8-,9-,12-,13-;6-,8-,11-,12-;5-,6-,7?,8-;/m11111111110111./s1
InChIKeyVTJQQICPDRPNBP-RREQBKRGSA-N
MW4745.58 g/mol
LogP31.34
Rot. Bonds35

About (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

(1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 161394263) has the molecular formula C217H250Cl2F28N54O33 and a molecular weight of 4745.58 g/mol. Its IUPAC name is (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name(1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID161394263
Molecular FormulaC217H250Cl2F28N54O33
Molecular Weight4745.58 g/mol
Exact Mass4741.85
IUPAC Name(1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC(O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC(O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H](CO)O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H]([C@@H](C)O)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@]1(C)F.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21.C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.Fc1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C21H22F2N4O3.C21H22F2N4O2.C20H20F2N4O3.C20H18F2N4O3.C14H16ClF2N3O.3C14H18F2N4O2.C14H18F2N4O.3C13H16F2N4O3.C12H14F2N4O3.C8H15FO2.C6H3ClFN3/c1-11-16(12(2)28)30-20(21(11,3)23)27-9-14(22)15-17(24-10-25-18(15)27)26-19(29)13-7-5-4-6-8-13;1-4-15-12(2)21(3,23)20(29-15)27-10-14(22)16-17(24-11-25-18(16)27)26-19(28)13-8-6-5-7-9-13;2*1-11-14(9-27)29-19(20(11,2)22)26-8-13(21)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12;1-4-9-7(2)14(3,17)13(21-9)20-5-8(16)10-11(15)18-6-19-12(10)20;3*1-6-10(7(2)21)22-13(14(6,3)16)20-4-8(15)9-11(17)18-5-19-12(9)20;1-4-9-7(2)14(3,16)13(21-9)20-5-8(15)10-11(17)18-6-19-12(10)20;3*1-5(20)8-9(21)13(2,15)12(22-8)19-3-6(14)7-10(16)17-4-18-11(7)19;1-12(14)8(20)6(3-19)21-11(12)18-2-5(13)7-9(15)16-4-17-10(7)18;1-4-6-5(2)8(3,9)7(10)11-6;7-5-4-3(8)1-9-6(4)11-2-10-5/h4-12,16,20,28H,1-3H3,(H,24,25,26,29);5-12,15,20H,4H2,1-3H3,(H,24,25,26,28);3-8,10-11,14,19,27H,9H2,1-2H3,(H,23,24,25,28);3-11,14,19H,1-2H3,(H,23,24,25,28);5-7,9,13H,4H2,1-3H3;3*4-7,10,13,21H,1-3H3,(H2,17,18,19);5-7,9,13H,4H2,1-3H3,(H2,17,18,19);3*3-5,8-9,12,20-21H,1-2H3,(H2,16,17,18);2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17);5-7,10H,4H2,1-3H3;1-2H,(H,9,10,11)/t11-,12?,16+,20-,21-;12-,15-,20-,21-;2*11-,14-,19-,20-;7-,9-,13-,14-;6-,7?,10+,13-,14-;6-,7+,10+,13-,14-;6-,7-,10+,13-,14-;7-,9-,13-,14-;5?,8-,9-,12-,13-;5-,8+,9+,12+,13+;5-,8-,9-,12-,13-;6-,8-,11-,12-;5-,6-,7?,8-;/m11111111110111./s1
InChIKeyVTJQQICPDRPNBP-RREQBKRGSA-N
XLogP31.34
TPSA1194.87 Ų
H-Bond Donors27
H-Bond Acceptors82
Rotatable Bonds35
Heavy Atoms334
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004745.58
LogP ≤ 531.34
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1082

Analyze (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 161394263) is (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CC(O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC(O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H](CO)O[C@@H](n2cc(F)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H]([C@@H](C)O)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@]1(C)F.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21.C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.Fc1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is VTJQQICPDRPNBP-RREQBKRGSA-N. The full InChI is InChI=1S/C21H22F2N4O3.C21H22F2N4O2.C20H20F2N4O3.C20H18F2N4O3.C14H16ClF2N3O.3C14H18F2N4O2.C14H18F2N4O.3C13H16F2N4O3.C12H14F2N4O3.C8H15FO2.C6H3ClFN3/c1-11-16(12(2)28)30-20(21(11,3)23)27-9-14(22)15-17(24-10-25-18(15)27)26-19(29)13-7-5-4-6-8-13;1-4-15-12(2)21(3,23)20(29-15)27-10-14(22)16-17(24-11-25-18(16)27)26-19(28)13-8-6-5-7-9-13;2*1-11-14(9-27)29-19(20(11,2)22)26-8-13(21)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12;1-4-9-7(2)14(3,17)13(21-9)20-5-8(16)10-11(15)18-6-19-12(10)20;3*1-6-10(7(2)21)22-13(14(6,3)16)20-4-8(15)9-11(17)18-5-19-12(9)20;1-4-9-7(2)14(3,16)13(21-9)20-5-8(15)10-11(17)18-6-19-12(10)20;3*1-5(20)8-9(21)13(2,15)12(22-8)19-3-6(14)7-10(16)17-4-18-11(7)19;1-12(14)8(20)6(3-19)21-11(12)18-2-5(13)7-9(15)16-4-17-10(7)18;1-4-6-5(2)8(3,9)7(10)11-6;7-5-4-3(8)1-9-6(4)11-2-10-5/h4-12,16,20,28H,1-3H3,(H,24,25,26,29);5-12,15,20H,4H2,1-3H3,(H,24,25,26,28);3-8,10-11,14,19,27H,9H2,1-2H3,(H,23,24,25,28);3-11,14,19H,1-2H3,(H,23,24,25,28);5-7,9,13H,4H2,1-3H3;3*4-7,10,13,21H,1-3H3,(H2,17,18,19);5-7,9,13H,4H2,1-3H3,(H2,17,18,19);3*3-5,8-9,12,20-21H,1-2H3,(H2,16,17,18);2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17);5-7,10H,4H2,1-3H3;1-2H,(H,9,10,11)/t11-,12?,16+,20-,21-;12-,15-,20-,21-;2*11-,14-,19-,20-;7-,9-,13-,14-;6-,7?,10+,13-,14-;6-,7+,10+,13-,14-;6-,7-,10+,13-,14-;7-,9-,13-,14-;5?,8-,9-,12-,13-;5-,8+,9+,12+,13+;5-,8-,9-,12-,13-;6-,8-,11-,12-;5-,6-,7?,8-;/m11111111110111./s1.
What are the key properties of (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
(1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 4745.58 g/mol, XLogP of 31.34, 35 rotatable bonds, 27 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;1-[(2S,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1S)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-[(1R)-1-hydroxyethyl]-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine;N-[7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[5-fluoro-7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 161394263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).