[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate

C37H35F4N7O5 — CID 68961373

IUPAC[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N3C[C@@H]4C[C@H]3CN4c3ccc(F)cc3)nc21)C(F)(F)F
InChIInChI=1S/C37H35F4N7O5/c38-23-11-13-24(14-12-23)46-17-26-15-25(46)18-47(26)36-44-32(42-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(45-36)48(20-43-29)34-31(30(50)28(19-49)52-34)53-35(51)37(39,40)41/h1-14,20,25-28,30-31,34,49-50H,15-19H2,(H,42,44,45)/t25-,26-,28+,30+,31+,34+/m0/s1
InChIKeyAJWGYELMEHMIKF-WWPXMSPKSA-N
MW733.72 g/mol
LogP4.40
Rot. Bonds10

About [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68961373) has the molecular formula C37H35F4N7O5 and a molecular weight of 733.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID68961373
Molecular FormulaC37H35F4N7O5
Molecular Weight733.72 g/mol
Exact Mass733.26
IUPAC Name[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N3C[C@@H]4C[C@H]3CN4c3ccc(F)cc3)nc21)C(F)(F)F
InChIInChI=1S/C37H35F4N7O5/c38-23-11-13-24(14-12-23)46-17-26-15-25(46)18-47(26)36-44-32(42-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(45-36)48(20-43-29)34-31(30(50)28(19-49)52-34)53-35(51)37(39,40)41/h1-14,20,25-28,30-31,34,49-50H,15-19H2,(H,42,44,45)/t25-,26-,28+,30+,31+,34+/m0/s1
InChIKeyAJWGYELMEHMIKF-WWPXMSPKSA-N
XLogP4.40
TPSA138.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.72
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

tert-butyl 5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25027155
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68961414
[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68832846
(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
CID 161340007
[[1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87240153
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740
[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 25029194
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 68833821
[(2R,3S,4R,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 67544014
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848320
[(2R,3S,4R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 68965290

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate (CID 68961373) is [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate is O=C(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N3C[C@@H]4C[C@H]3CN4c3ccc(F)cc3)nc21)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is AJWGYELMEHMIKF-WWPXMSPKSA-N. The full InChI is InChI=1S/C37H35F4N7O5/c38-23-11-13-24(14-12-23)46-17-26-15-25(46)18-47(26)36-44-32(42-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(45-36)48(20-43-29)34-31(30(50)28(19-49)52-34)53-35(51)37(39,40)41/h1-14,20,25-28,30-31,34,49-50H,15-19H2,(H,42,44,45)/t25-,26-,28+,30+,31+,34+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 733.72 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68961373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).