(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol

C36H42N10O2 — CID 46230244

IUPAC(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C36H42N10O2/c1-3-24-18-41-46(20-24)30-17-29(32(47)33(30)48)45-23-40-31-34(38-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26)42-36(43-35(31)45)37-16-15-27-21-44(4-2)22-39-27/h5-14,18,20-23,28-30,32-33,47-48H,3-4,15-17,19H2,1-2H3,(H2,37,38,42,43)/t29-,30+,32+,33-/m1/s1
InChIKeyOAXONXRZJFKHCS-GJPTZXPMSA-N
MW646.80 g/mol
LogP4.61
Rot. Bonds13

About (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 46230244) has the molecular formula C36H42N10O2 and a molecular weight of 646.80 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
PubChem CID46230244
Molecular FormulaC36H42N10O2
Molecular Weight646.80 g/mol
Exact Mass646.35
IUPAC Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C36H42N10O2/c1-3-24-18-41-46(20-24)30-17-29(32(47)33(30)48)45-23-40-31-34(38-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26)42-36(43-35(31)45)37-16-15-27-21-44(4-2)22-39-27/h5-14,18,20-23,28-30,32-33,47-48H,3-4,15-17,19H2,1-2H3,(H2,37,38,42,43)/t29-,30+,32+,33-/m1/s1
InChIKeyOAXONXRZJFKHCS-GJPTZXPMSA-N
XLogP4.61
TPSA143.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol (CID 46230244) is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is OAXONXRZJFKHCS-GJPTZXPMSA-N. The full InChI is InChI=1S/C36H42N10O2/c1-3-24-18-41-46(20-24)30-17-29(32(47)33(30)48)45-23-40-31-34(38-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26)42-36(43-35(31)45)37-16-15-27-21-44(4-2)22-39-27/h5-14,18,20-23,28-30,32-33,47-48H,3-4,15-17,19H2,1-2H3,(H2,37,38,42,43)/t29-,30+,32+,33-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 646.80 g/mol, XLogP of 4.61, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 46230244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).