[(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

C42H44F3N9O4 — CID 66736024

IUPAC[(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
SMILESO=C(O[C@H]1[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(Cc5ccccc5)CC4)nc32)CC(n2cc(CO)cn2)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C42H44F3N9O4/c43-42(44,45)40(57)58-37-34(20-33(36(37)56)54-24-28(25-55)21-48-54)53-26-47-35-38(46-22-32(29-12-6-2-7-13-29)30-14-8-3-9-15-30)50-41(51-39(35)53)49-31-16-18-52(19-17-31)23-27-10-4-1-5-11-27/h1-15,21,24,26,31-34,36-37,55-56H,16-20,22-23,25H2,(H2,46,49,50,51)/t33?,34-,36+,37+/m1/s1
InChIKeyZFZXHZGLUBVYOE-MLILIETFSA-N
MW795.87 g/mol
LogP5.86
Rot. Bonds13

About [(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

[(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 (PubChem CID 66736024) has the molecular formula C42H44F3N9O4 and a molecular weight of 795.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66736024
Molecular FormulaC42H44F3N9O4
Molecular Weight795.87 g/mol
Exact Mass795.35
IUPAC Name[(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
SMILESO=C(O[C@H]1[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(Cc5ccccc5)CC4)nc32)CC(n2cc(CO)cn2)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C42H44F3N9O4/c43-42(44,45)40(57)58-37-34(20-33(36(37)56)54-24-28(25-55)21-48-54)53-26-47-35-38(46-22-32(29-12-6-2-7-13-29)30-14-8-3-9-15-30)50-41(51-39(35)53)49-31-16-18-52(19-17-31)23-27-10-4-1-5-11-27/h1-15,21,24,26,31-34,36-37,55-56H,16-20,22-23,25H2,(H2,46,49,50,51)/t33?,34-,36+,37+/m1/s1
InChIKeyZFZXHZGLUBVYOE-MLILIETFSA-N
XLogP5.86
TPSA155.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.87
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(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 with MolForge

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Related Compounds

(1R,2S,3R)-3-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 66736022
[(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-[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
(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;bis(2,2,2-trifluoroacetic acid)
CID 159524880
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide
CID 86622820
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
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide
CID 11664940
(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)-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-[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-[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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@H]1[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(Cc5ccccc5)CC4)nc32)CC(n2cc(CO)cn2)[C@@H]1O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is ZFZXHZGLUBVYOE-MLILIETFSA-N. The full InChI is InChI=1S/C42H44F3N9O4/c43-42(44,45)40(57)58-37-34(20-33(36(37)56)54-24-28(25-55)21-48-54)53-26-47-35-38(46-22-32(29-12-6-2-7-13-29)30-14-8-3-9-15-30)50-41(51-39(35)53)49-31-16-18-52(19-17-31)23-27-10-4-1-5-11-27/h1-15,21,24,26,31-34,36-37,55-56H,16-20,22-23,25H2,(H2,46,49,50,51)/t33?,34-,36+,37+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 795.87 g/mol, XLogP of 5.86, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66736024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).