[(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

C39H44F3N9O4 — CID 67019365

IUPAC[(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
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4OC(=O)C(F)(F)F)c3n2)c1
InChIInChI=1S/C39H44F3N9O4/c1-23(2)50-20-27(45-21-50)16-17-43-38-48-34(44-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(49-38)51(22-46-31)30-18-29(47-36(53)26-14-9-15-26)32(52)33(30)55-37(54)39(40,41)42/h3-8,10-13,20-23,26,28-30,32-33,52H,9,14-19H2,1-2H3,(H,47,53)(H2,43,44,48,49)/t29-,30+,32+,33-/m0/s1
InChIKeyFAJJTTMKAUPWLR-USMNODJMSA-N
MW759.83 g/mol
LogP5.57
Rot. Bonds14

About [(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

[(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 (PubChem CID 67019365) has the molecular formula C39H44F3N9O4 and a molecular weight of 759.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67019365
Molecular FormulaC39H44F3N9O4
Molecular Weight759.83 g/mol
Exact Mass759.35
IUPAC Name[(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
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4OC(=O)C(F)(F)F)c3n2)c1
InChIInChI=1S/C39H44F3N9O4/c1-23(2)50-20-27(45-21-50)16-17-43-38-48-34(44-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(49-38)51(22-46-31)30-18-29(47-36(53)26-14-9-15-26)32(52)33(30)55-37(54)39(40,41)42/h3-8,10-13,20-23,26,28-30,32-33,52H,9,14-19H2,1-2H3,(H,47,53)(H2,43,44,48,49)/t29-,30+,32+,33-/m0/s1
InChIKeyFAJJTTMKAUPWLR-USMNODJMSA-N
XLogP5.57
TPSA161.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]cyclopropanecarboxamide
CID 46230239
[(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
tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate
CID 66631203
[(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
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide
CID 11570963
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
CID 11621722
9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
CID 68960915
[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 66645911
[(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-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019371
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4OC(=O)C(F)(F)F)c3n2)c1.
What is the InChIKey of [(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?
The InChIKey is FAJJTTMKAUPWLR-USMNODJMSA-N. The full InChI is InChI=1S/C39H44F3N9O4/c1-23(2)50-20-27(45-21-50)16-17-43-38-48-34(44-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(49-38)51(22-46-31)30-18-29(47-36(53)26-14-9-15-26)32(52)33(30)55-37(54)39(40,41)42/h3-8,10-13,20-23,26,28-30,32-33,52H,9,14-19H2,1-2H3,(H,47,53)(H2,43,44,48,49)/t29-,30+,32+,33-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 759.83 g/mol, XLogP of 5.57, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67019365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).