[(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

C37H37F3N6O6 — CID 68961414

IUPAC[(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
SMILESCOc1ccc(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5OC(=O)C(F)(F)F)c4n3)C2)cc1
InChIInChI=1S/C37H37F3N6O6/c1-50-26-14-12-22(13-15-26)25-16-17-45(19-25)36-43-32(41-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24)29-33(44-36)46(21-42-29)34-31(30(48)28(20-47)51-34)52-35(49)37(38,39)40/h2-15,21,25,27-28,30-31,34,47-48H,16-20H2,1H3,(H,41,43,44)/t25?,28-,30-,31-,34-/m1/s1
InChIKeyQTYYXQSLWYLMKX-AEMUYHPKSA-N
MW718.73 g/mol
LogP4.80
Rot. Bonds11

About [(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

[(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 (PubChem CID 68961414) has the molecular formula C37H37F3N6O6 and a molecular weight of 718.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68961414
Molecular FormulaC37H37F3N6O6
Molecular Weight718.73 g/mol
Exact Mass718.27
IUPAC Name[(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
SMILESCOc1ccc(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5OC(=O)C(F)(F)F)c4n3)C2)cc1
InChIInChI=1S/C37H37F3N6O6/c1-50-26-14-12-22(13-15-26)25-16-17-45(19-25)36-43-32(41-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24)29-33(44-36)46(21-42-29)34-31(30(48)28(20-47)51-34)52-35(49)37(38,39)40/h2-15,21,25,27-28,30-31,34,47-48H,16-20H2,1H3,(H,41,43,44)/t25?,28-,30-,31-,34-/m1/s1
InChIKeyQTYYXQSLWYLMKX-AEMUYHPKSA-N
XLogP4.80
TPSA144.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[[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,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,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
1-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
CID 158953040
(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)-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
(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
[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630858
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5OC(=O)C(F)(F)F)c4n3)C2)cc1.
What is the InChIKey of [(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?
The InChIKey is QTYYXQSLWYLMKX-AEMUYHPKSA-N. The full InChI is InChI=1S/C37H37F3N6O6/c1-50-26-14-12-22(13-15-26)25-16-17-45(19-25)36-43-32(41-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24)29-33(44-36)46(21-42-29)34-31(30(48)28(20-47)51-34)52-35(49)37(38,39)40/h2-15,21,25,27-28,30-31,34,47-48H,16-20H2,1H3,(H,41,43,44)/t25?,28-,30-,31-,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 718.73 g/mol, XLogP of 4.80, 11 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-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68961414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).