cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol

C142H161ClF7N25O19 — CID 157196606

IUPACcis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESCc1cc(N(C)C2CC(C(O)c3ccc(F)c(F)c3)[C@@H](O)C2O)ncn1.Cc1ccnc2c1ccn2C1CC(C(O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1nc(N)nc2c1ccn2C1CC(C(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(C(F)(CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Cc2ccc(Cl)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(F)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC([C@@H](O)c2cccc3c2CCCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/2C23H27N3O3.C20H23ClN4O2.C20H22F2N4O2.C19H20F2N4O3.C19H21FN4O3.C18H21F2N3O3/c1-13-15-9-10-26(23(15)25-12-24-13)19-11-18(21(28)22(19)29)20(27)17-8-4-6-14-5-2-3-7-16(14)17;1-13-5-9-25-23-15(13)7-10-26(23)19-11-17(21(28)22(19)29)20(27)16-4-2-3-14-6-8-24-12-18(14)16;1-11-16-4-5-25(20(16)24-10-23-11)17-8-13(18(26)19(17)27)6-12-2-3-15(21)7-14(12)9-22;1-11-14-6-7-26(19(14)25-10-24-11)16-8-15(17(27)18(16)28)20(22,9-23)12-2-4-13(21)5-3-12;1-8-10-4-5-25(18(10)24-19(22)23-8)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9;1-10-13-4-5-24(19(13)23-9-22-10)14-7-16(18(26)17(14)25)27-15-3-2-12(20)6-11(15)8-21;1-9-5-15(22-8-21-9)23(2)14-7-11(17(25)18(14)26)16(24)10-3-4-12(19)13(20)6-10/h4,6,8-10,12,18-22,27-29H,2-3,5,7,11H2,1H3;2-5,7,9-10,17,19-22,24,27-29H,6,8,11-12H2,1H3;2-5,7,10,13,17-19,26-27H,6,8-9,22H2,1H3;2-7,10,15-18,27-28H,8-9,23H2,1H3;2-6,11,14-17,26-28H,7H2,1H3,(H2,22,23,24);2-6,9,14,16-18,25-26H,7-8,21H2,1H3;3-6,8,11,14,16-18,24-26H,7H2,1-2H3/t18?,19?,20-,21+,22-;17?,19?,20?,21-,22+;13?,17?,18-,19+;15?,16?,17-,18+,20?;11?,14?,15?,16-,17+;14?,16?,17-,18+;11?,14?,16?,17-,18?/m0111101/s1
InChIKeyAQHZMIJEILEUQE-FHOWXTPOSA-N
MW2690.44 g/mol
LogP13.42
Rot. Bonds25

About cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol

cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol (PubChem CID 157196606) has the molecular formula C142H161ClF7N25O19 and a molecular weight of 2690.44 g/mol. Its IUPAC name is cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
PubChem CID157196606
Molecular FormulaC142H161ClF7N25O19
Molecular Weight2690.44 g/mol
Exact Mass2688.20
IUPAC Namecis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESCc1cc(N(C)C2CC(C(O)c3ccc(F)c(F)c3)[C@@H](O)C2O)ncn1.Cc1ccnc2c1ccn2C1CC(C(O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1nc(N)nc2c1ccn2C1CC(C(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(C(F)(CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Cc2ccc(Cl)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(F)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC([C@@H](O)c2cccc3c2CCCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/2C23H27N3O3.C20H23ClN4O2.C20H22F2N4O2.C19H20F2N4O3.C19H21FN4O3.C18H21F2N3O3/c1-13-15-9-10-26(23(15)25-12-24-13)19-11-18(21(28)22(19)29)20(27)17-8-4-6-14-5-2-3-7-16(14)17;1-13-5-9-25-23-15(13)7-10-26(23)19-11-17(21(28)22(19)29)20(27)16-4-2-3-14-6-8-24-12-18(14)16;1-11-16-4-5-25(20(16)24-10-23-11)17-8-13(18(26)19(17)27)6-12-2-3-15(21)7-14(12)9-22;1-11-14-6-7-26(19(14)25-10-24-11)16-8-15(17(27)18(16)28)20(22,9-23)12-2-4-13(21)5-3-12;1-8-10-4-5-25(18(10)24-19(22)23-8)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9;1-10-13-4-5-24(19(13)23-9-22-10)14-7-16(18(26)17(14)25)27-15-3-2-12(20)6-11(15)8-21;1-9-5-15(22-8-21-9)23(2)14-7-11(17(25)18(14)26)16(24)10-3-4-12(19)13(20)6-10/h4,6,8-10,12,18-22,27-29H,2-3,5,7,11H2,1H3;2-5,7,9-10,17,19-22,24,27-29H,6,8,11-12H2,1H3;2-5,7,10,13,17-19,26-27H,6,8-9,22H2,1H3;2-7,10,15-18,27-28H,8-9,23H2,1H3;2-6,11,14-17,26-28H,7H2,1H3,(H2,22,23,24);2-6,9,14,16-18,25-26H,7-8,21H2,1H3;3-6,8,11,14,16-18,24-26H,7H2,1-2H3/t18?,19?,20-,21+,22-;17?,19?,20?,21-,22+;13?,17?,18-,19+;15?,16?,17-,18+,20?;11?,14?,15?,16-,17+;14?,16?,17-,18+;11?,14?,16?,17-,18?/m0111101/s1
InChIKeyAQHZMIJEILEUQE-FHOWXTPOSA-N
XLogP13.42
TPSA689.87 Ų
H-Bond Donors23
H-Bond Acceptors44
Rotatable Bonds25
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002690.44
LogP ≤ 513.42
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1044

Analyze cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol (CID 157196606) is cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol is Cc1cc(N(C)C2CC(C(O)c3ccc(F)c(F)c3)[C@@H](O)C2O)ncn1.Cc1ccnc2c1ccn2C1CC(C(O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1nc(N)nc2c1ccn2C1CC(C(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(C(F)(CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Cc2ccc(Cl)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(F)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC([C@@H](O)c2cccc3c2CCCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The InChIKey is AQHZMIJEILEUQE-FHOWXTPOSA-N. The full InChI is InChI=1S/2C23H27N3O3.C20H23ClN4O2.C20H22F2N4O2.C19H20F2N4O3.C19H21FN4O3.C18H21F2N3O3/c1-13-15-9-10-26(23(15)25-12-24-13)19-11-18(21(28)22(19)29)20(27)17-8-4-6-14-5-2-3-7-16(14)17;1-13-5-9-25-23-15(13)7-10-26(23)19-11-17(21(28)22(19)29)20(27)16-4-2-3-14-6-8-24-12-18(14)16;1-11-16-4-5-25(20(16)24-10-23-11)17-8-13(18(26)19(17)27)6-12-2-3-15(21)7-14(12)9-22;1-11-14-6-7-26(19(14)25-10-24-11)16-8-15(17(27)18(16)28)20(22,9-23)12-2-4-13(21)5-3-12;1-8-10-4-5-25(18(10)24-19(22)23-8)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9;1-10-13-4-5-24(19(13)23-9-22-10)14-7-16(18(26)17(14)25)27-15-3-2-12(20)6-11(15)8-21;1-9-5-15(22-8-21-9)23(2)14-7-11(17(25)18(14)26)16(24)10-3-4-12(19)13(20)6-10/h4,6,8-10,12,18-22,27-29H,2-3,5,7,11H2,1H3;2-5,7,9-10,17,19-22,24,27-29H,6,8,11-12H2,1H3;2-5,7,10,13,17-19,26-27H,6,8-9,22H2,1H3;2-7,10,15-18,27-28H,8-9,23H2,1H3;2-6,11,14-17,26-28H,7H2,1H3,(H2,22,23,24);2-6,9,14,16-18,25-26H,7-8,21H2,1H3;3-6,8,11,14,16-18,24-26H,7H2,1-2H3/t18?,19?,20-,21+,22-;17?,19?,20?,21-,22+;13?,17?,18-,19+;15?,16?,17-,18+,20?;11?,14?,15?,16-,17+;14?,16?,17-,18+;11?,14?,16?,17-,18?/m0111101/s1.
What are the key properties of cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol has a molecular weight of 2690.44 g/mol, XLogP of 13.42, 25 rotatable bonds, 23 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-3-[2-amino-1-fluoro-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[[2-(aminomethyl)-4-chlorophenyl]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol is sourced from PubChem (CID 157196606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).