[(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C34H35F4N9O4 — CID 68919094

IUPAC[(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(NCCc4cnc[nH]4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C34H35F4N9O4/c1-2-26(48)44-24-14-25(29(28(24)49)51-32(50)34(36,37)38)47-18-43-27-30(45-33(46-31(27)47)40-13-12-22-15-39-17-42-22)41-16-23(19-6-4-3-5-7-19)20-8-10-21(35)11-9-20/h3-11,15,17-18,23-25,28-29,49H,2,12-14,16H2,1H3,(H,39,42)(H,44,48)(H2,40,41,45,46)/t23?,24-,25+,28+,29-/m0/s1
InChIKeyKKFXBQIXXUGXNW-YDRGJWKQSA-N
MW709.71 g/mol
LogP4.26
Rot. Bonds13

About [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 68919094) has the molecular formula C34H35F4N9O4 and a molecular weight of 709.71 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID68919094
Molecular FormulaC34H35F4N9O4
Molecular Weight709.71 g/mol
Exact Mass709.27
IUPAC Name[(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(NCCc4cnc[nH]4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C34H35F4N9O4/c1-2-26(48)44-24-14-25(29(28(24)49)51-32(50)34(36,37)38)47-18-43-27-30(45-33(46-31(27)47)40-13-12-22-15-39-17-42-22)41-16-23(19-6-4-3-5-7-19)20-8-10-21(35)11-9-20/h3-11,15,17-18,23-25,28-29,49H,2,12-14,16H2,1H3,(H,39,42)(H,44,48)(H2,40,41,45,46)/t23?,24-,25+,28+,29-/m0/s1
InChIKeyKKFXBQIXXUGXNW-YDRGJWKQSA-N
XLogP4.26
TPSA171.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 66735737
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-5-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 66735736
[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
[(1S,2R,3S,5R)-3-(cyclobutanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 67019365
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 68921784
[(1S,2R,3S,5R)-5-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019371
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
[(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
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 21308711
[(1S,2R,3S,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 68917049
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916532
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66631362

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 68919094) is [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(NCCc4cnc[nH]4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is KKFXBQIXXUGXNW-YDRGJWKQSA-N. The full InChI is InChI=1S/C34H35F4N9O4/c1-2-26(48)44-24-14-25(29(28(24)49)51-32(50)34(36,37)38)47-18-43-27-30(45-33(46-31(27)47)40-13-12-22-15-39-17-42-22)41-16-23(19-6-4-3-5-7-19)20-8-10-21(35)11-9-20/h3-11,15,17-18,23-25,28-29,49H,2,12-14,16H2,1H3,(H,39,42)(H,44,48)(H2,40,41,45,46)/t23?,24-,25+,28+,29-/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 709.71 g/mol, XLogP of 4.26, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-5-[6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68919094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).