N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride

C35H45ClN8O3 — CID 66630578

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](N5CCCC5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C35H44N8O3.ClH/c1-2-29(44)38-27-19-28(32(46)31(27)45)43-22-37-30-33(36-20-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24)39-35(40-34(30)43)42-18-15-25(21-42)41-16-9-10-17-41;/h3-8,11-14,22,25-28,31-32,45-46H,2,9-10,15-21H2,1H3,(H,38,44)(H,36,39,40);1H/t25-,27+,28-,31-,32+;/m1./s1
InChIKeyDXLKILMAGXUQEI-ZHTBDHHUSA-N
MW661.25 g/mol
LogP3.73
Rot. Bonds10

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride (PubChem CID 66630578) has the molecular formula C35H45ClN8O3 and a molecular weight of 661.25 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
PubChem CID66630578
Molecular FormulaC35H45ClN8O3
Molecular Weight661.25 g/mol
Exact Mass660.33
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](N5CCCC5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C35H44N8O3.ClH/c1-2-29(44)38-27-19-28(32(46)31(27)45)43-22-37-30-33(36-20-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24)39-35(40-34(30)43)42-18-15-25(21-42)41-16-9-10-17-41;/h3-8,11-14,22,25-28,31-32,45-46H,2,9-10,15-21H2,1H3,(H,38,44)(H,36,39,40);1H/t25-,27+,28-,31-,32+;/m1./s1
InChIKeyDXLKILMAGXUQEI-ZHTBDHHUSA-N
XLogP3.73
TPSA131.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.25
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride 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

N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
(1R-trans)-1-deoxy-1-[6-[(2,2-diphenylethyl)amino]-2-[(2-hydroxycyclopentyl)amino]-9H-purin-9-yl]-N-ethyl-beta-D-ribofuranuronamide
CID 44352986
N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide
CID 10951075
N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide
CID 11038451
9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-((2,2-diphenylethyl)amino)-N-(2-(piperidin-1-yl)ethyl)-9H-purine-2-carboxamide
CID 9808834
(2R,3R,4S,5R)-2-[2-[(Cyclohexylamino)methyl]-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl]-5-(methoxymethyl)tetrahydro-3,4-furandiol
CID 9851062
(2R,3R,4S,5R)-2-{2-[2-(Cyclohexylamino)ethyl]-6-[(2,2-diphenyl ethyl)amino]-9H-purin-9-yl}-5-(methoxymethyl)tetrahydro-3,4-furandiol
CID 9851372
(2S,3S,4R,5R)-5-{2-{[({[2-(Diisopropylamino)ethyl]amino}carbonyl)amino]methyl}-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamide
CID 10122714
N-(2-(3-(2-(diisopropylamino)ethyl)ureido)ethyl)-6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purine-2-carboxamide
CID 10169297
N-(2-{[({2-[Cyclopentyl(isopropyl)amino]ethyl}amino)carbonyl]amino}ethyl)-6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-carboxamide
CID 10212625
(2S,3S,4R,5R)-5-(2-((3-(2-(cyclopentyl(isopropyl)amino)ethyl)ureido)methyl)-6-(2,2-diphenylethylamino)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
CID 10233870
(2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10234071

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride (CID 66630578) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](N5CCCC5)C4)nc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
The InChIKey is DXLKILMAGXUQEI-ZHTBDHHUSA-N. The full InChI is InChI=1S/C35H44N8O3.ClH/c1-2-29(44)38-27-19-28(32(46)31(27)45)43-22-37-30-33(36-20-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24)39-35(40-34(30)43)42-18-15-25(21-42)41-16-9-10-17-41;/h3-8,11-14,22,25-28,31-32,45-46H,2,9-10,15-21H2,1H3,(H,38,44)(H,36,39,40);1H/t25-,27+,28-,31-,32+;/m1./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride has a molecular weight of 661.25 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride is sourced from PubChem (CID 66630578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).