(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol

C35H44N10O2 — CID 66737582

IUPAC(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C35H44N10O2/c1-2-26-21-39-45(42-26)29-20-28(31(46)32(29)47)44-23-38-30-33(40-35(41-34(30)44)36-16-19-43-17-10-5-11-18-43)37-22-27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-9,12-15,21,23,27-29,31-32,46-47H,2,5,10-11,16-20,22H2,1H3,(H2,36,37,40,41)/t28-,29+,31+,32-/m1/s1
InChIKeyKYYCHFTVUYEOGH-FZSDTKOLSA-N
MW636.81 g/mol
LogP4.03
Rot. Bonds12

About (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol (PubChem CID 66737582) has the molecular formula C35H44N10O2 and a molecular weight of 636.81 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol
PubChem CID66737582
Molecular FormulaC35H44N10O2
Molecular Weight636.81 g/mol
Exact Mass636.36
IUPAC Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C35H44N10O2/c1-2-26-21-39-45(42-26)29-20-28(31(46)32(29)47)44-23-38-30-33(40-35(41-34(30)44)36-16-19-43-17-10-5-11-18-43)37-22-27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-9,12-15,21,23,27-29,31-32,46-47H,2,5,10-11,16-20,22H2,1H3,(H2,36,37,40,41)/t28-,29+,31+,32-/m1/s1
InChIKeyKYYCHFTVUYEOGH-FZSDTKOLSA-N
XLogP4.03
TPSA142.07 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70021786
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11621841
1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 59418855
(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
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
CID 68915834
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
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 56615892
(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
(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
CID 66736654
N-[(1S,2R,3S,4R)-4-[2-[2-(cyclohexylmethylidene)hydrazinyl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630748

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol (CID 66737582) is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol?
The InChIKey is KYYCHFTVUYEOGH-FZSDTKOLSA-N. The full InChI is InChI=1S/C35H44N10O2/c1-2-26-21-39-45(42-26)29-20-28(31(46)32(29)47)44-23-38-30-33(40-35(41-34(30)44)36-16-19-43-17-10-5-11-18-43)37-22-27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-9,12-15,21,23,27-29,31-32,46-47H,2,5,10-11,16-20,22H2,1H3,(H2,36,37,40,41)/t28-,29+,31+,32-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol has a molecular weight of 636.81 g/mol, XLogP of 4.03, 12 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-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 66737582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).