cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol

C128H145F13N22O20 — CID 158167003

IUPACcis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESCN(c1ccncn1)C1CC([C@@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1cc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)ncn1.Cc1cccc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc(N(C)C2CC(C(O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc2c1ccn2C1CC(C(CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.OC(c1ccc(F)c(F)c1)C1CC(Cc2ncnc3c2C=CC3)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20F2N2O3.C20H23FN4O2.C19H22F2N2O3.C18H21F2N3O3.2C17H20F2N4O3.C17H19F2N3O3/c21-14-5-4-10(7-15(14)22)18(25)13-6-11(19(26)20(13)27)8-17-12-2-1-3-16(12)23-9-24-17;1-11-14-6-7-25(20(14)24-10-23-11)17-8-15(18(26)19(17)27)16(9-22)12-2-4-13(21)5-3-12;1-10-4-3-5-16(22-10)23(2)15-9-12(18(25)19(15)26)17(24)11-6-7-13(20)14(21)8-11;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;2*1-8-20-7-21-17(22-8)23(2)13-6-10(15(25)16(13)26)14(24)9-3-4-11(18)12(19)5-9;1-22(14-4-5-20-8-21-14)13-7-10(16(24)17(13)25)15(23)9-2-3-11(18)12(19)6-9/h1-2,4-5,7,9,11,13,18-20,25-27H,3,6,8H2;2-7,10,15-19,26-27H,8-9,22H2,1H3;3-8,12,15,17-19,24-26H,9H2,1-2H3;3-6,8,11,14,16-18,24-26H,7H2,1-2H3;2*3-5,7,10,13-16,24-26H,6H2,1-2H3;2-6,8,10,13,15-17,23-25H,7H2,1H3/t11?,13?,18?,19-,20+;15?,16?,17?,18-,19+;12?,15?,17-,18+,19-;11?,14?,16-,17+,18-;10?,13?,14?,15-,16+;10?,13?,14-,15+,16-;10?,13?,15-,16+,17-/m0100100/s1
InChIKeyFWYSUFWDINZGMJ-BRSQUYRJSA-N
MW2558.68 g/mol
LogP9.67
Rot. Bonds28

About cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol

cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol (PubChem CID 158167003) has the molecular formula C128H145F13N22O20 and a molecular weight of 2558.68 g/mol. Its IUPAC name is cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol
PubChem CID158167003
Molecular FormulaC128H145F13N22O20
Molecular Weight2558.68 g/mol
Exact Mass2557.08
IUPAC Namecis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESCN(c1ccncn1)C1CC([C@@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1cc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)ncn1.Cc1cccc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc(N(C)C2CC(C(O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc2c1ccn2C1CC(C(CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.OC(c1ccc(F)c(F)c1)C1CC(Cc2ncnc3c2C=CC3)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20F2N2O3.C20H23FN4O2.C19H22F2N2O3.C18H21F2N3O3.2C17H20F2N4O3.C17H19F2N3O3/c21-14-5-4-10(7-15(14)22)18(25)13-6-11(19(26)20(13)27)8-17-12-2-1-3-16(12)23-9-24-17;1-11-14-6-7-25(20(14)24-10-23-11)17-8-15(18(26)19(17)27)16(9-22)12-2-4-13(21)5-3-12;1-10-4-3-5-16(22-10)23(2)15-9-12(18(25)19(15)26)17(24)11-6-7-13(20)14(21)8-11;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;2*1-8-20-7-21-17(22-8)23(2)13-6-10(15(25)16(13)26)14(24)9-3-4-11(18)12(19)5-9;1-22(14-4-5-20-8-21-14)13-7-10(16(24)17(13)25)15(23)9-2-3-11(18)12(19)6-9/h1-2,4-5,7,9,11,13,18-20,25-27H,3,6,8H2;2-7,10,15-19,26-27H,8-9,22H2,1H3;3-8,12,15,17-19,24-26H,9H2,1-2H3;3-6,8,11,14,16-18,24-26H,7H2,1-2H3;2*3-5,7,10,13-16,24-26H,6H2,1-2H3;2-6,8,10,13,15-17,23-25H,7H2,1H3/t11?,13?,18?,19-,20+;15?,16?,17?,18-,19+;12?,15?,17-,18+,19-;11?,14?,16-,17+,18-;10?,13?,14?,15-,16+;10?,13?,14-,15+,16-;10?,13?,15-,16+,17-/m0100100/s1
InChIKeyFWYSUFWDINZGMJ-BRSQUYRJSA-N
XLogP9.67
TPSA645.10 Ų
H-Bond Donors21
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002558.68
LogP ≤ 59.67
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1042

Analyze cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-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-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol (CID 158167003) is cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol is CN(c1ccncn1)C1CC([C@@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1cc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)ncn1.Cc1cccc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc(N(C)C2CC(C(O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc(N(C)C2CC([C@@H](O)c3ccc(F)c(F)c3)[C@@H](O)[C@H]2O)n1.Cc1ncnc2c1ccn2C1CC(C(CN)c2ccc(F)cc2)[C@@H](O)[C@H]1O.OC(c1ccc(F)c(F)c1)C1CC(Cc2ncnc3c2C=CC3)[C@H](O)[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The InChIKey is FWYSUFWDINZGMJ-BRSQUYRJSA-N. The full InChI is InChI=1S/C20H20F2N2O3.C20H23FN4O2.C19H22F2N2O3.C18H21F2N3O3.2C17H20F2N4O3.C17H19F2N3O3/c21-14-5-4-10(7-15(14)22)18(25)13-6-11(19(26)20(13)27)8-17-12-2-1-3-16(12)23-9-24-17;1-11-14-6-7-25(20(14)24-10-23-11)17-8-15(18(26)19(17)27)16(9-22)12-2-4-13(21)5-3-12;1-10-4-3-5-16(22-10)23(2)15-9-12(18(25)19(15)26)17(24)11-6-7-13(20)14(21)8-11;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;2*1-8-20-7-21-17(22-8)23(2)13-6-10(15(25)16(13)26)14(24)9-3-4-11(18)12(19)5-9;1-22(14-4-5-20-8-21-14)13-7-10(16(24)17(13)25)15(23)9-2-3-11(18)12(19)6-9/h1-2,4-5,7,9,11,13,18-20,25-27H,3,6,8H2;2-7,10,15-19,26-27H,8-9,22H2,1H3;3-8,12,15,17-19,24-26H,9H2,1-2H3;3-6,8,11,14,16-18,24-26H,7H2,1-2H3;2*3-5,7,10,13-16,24-26H,6H2,1-2H3;2-6,8,10,13,15-17,23-25H,7H2,1H3/t11?,13?,18?,19-,20+;15?,16?,17?,18-,19+;12?,15?,17-,18+,19-;11?,14?,16-,17+,18-;10?,13?,14?,15-,16+;10?,13?,14-,15+,16-;10?,13?,15-,16+,17-/m0100100/s1.
What are the key properties of cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol?
cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol has a molecular weight of 2558.68 g/mol, XLogP of 9.67, 28 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-3-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1R,2S)-3-(7H-cyclopenta[d]pyrimidin-4-ylmethyl)-5-[(3,4-difluorophenyl)-hydroxymethyl]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methyl-2-pyridinyl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(6-methylpyrimidin-4-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl-(4-methyl-1,3,5-triazin-2-yl)amino]cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-[methyl(pyrimidin-4-yl)amino]cyclopentane-1,2-diol is sourced from PubChem (CID 158167003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).