[(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

C33H33F3N12O3 — CID 66735736

IUPAC[(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
SMILESCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cnc[nH]5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C33H33F3N12O3/c1-19-44-46-48(45-19)25-14-24(27(49)28(25)51-31(50)33(34,35)36)47-18-41-26-29(42-32(43-30(26)47)38-13-12-22-15-37-17-40-22)39-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15,17-18,23-25,27-28,49H,12-14,16H2,1H3,(H,37,40)(H2,38,39,42,43)/t24-,25+,27+,28-/m1/s1
InChIKeyRDIGVHLRHQSMPP-JWNHKAHSSA-N
MW702.70 g/mol
LogP3.76
Rot. Bonds12

About [(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

[(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 (PubChem CID 66735736) has the molecular formula C33H33F3N12O3 and a molecular weight of 702.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66735736
Molecular FormulaC33H33F3N12O3
Molecular Weight702.70 g/mol
Exact Mass702.28
IUPAC Name[(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
SMILESCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cnc[nH]5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C33H33F3N12O3/c1-19-44-46-48(45-19)25-14-24(27(49)28(25)51-31(50)33(34,35)36)47-18-41-26-29(42-32(43-30(26)47)38-13-12-22-15-37-17-40-22)39-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15,17-18,23-25,27-28,49H,12-14,16H2,1H3,(H,37,40)(H2,38,39,42,43)/t24-,25+,27+,28-/m1/s1
InChIKeyRDIGVHLRHQSMPP-JWNHKAHSSA-N
XLogP3.76
TPSA186.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [(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 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
[(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
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66736865
(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-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735883
[(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,2S,5R)-5-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl] 2,2,2-trifluoroacetate
CID 66736024
[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 56613966
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
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735860

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cnc[nH]5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1.
What is the InChIKey of [(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?
The InChIKey is RDIGVHLRHQSMPP-JWNHKAHSSA-N. The full InChI is InChI=1S/C33H33F3N12O3/c1-19-44-46-48(45-19)25-14-24(27(49)28(25)51-31(50)33(34,35)36)47-18-41-26-29(42-32(43-30(26)47)38-13-12-22-15-37-17-40-22)39-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15,17-18,23-25,27-28,49H,12-14,16H2,1H3,(H,37,40)(H2,38,39,42,43)/t24-,25+,27+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 702.70 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66735736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).