9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide

C35H44N8O5 — CID 142081111

IUPAC9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
SMILESCCCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N8O5/c1-2-16-36-33(46)29-27(44)28(45)35(48-29)43-22-39-26-30(38-21-25(23-12-6-3-7-13-23)24-14-8-4-9-15-24)40-31(41-32(26)43)34(47)37-17-20-42-18-10-5-11-19-42/h3-4,6-9,12-15,22,25,27-29,35,44-45H,2,5,10-11,16-21H2,1H3,(H,36,46)(H,37,47)(H,38,40,41)/t27-,28+,29-,35?/m0/s1
InChIKeyGFLPRURULRDLNB-TUZXAKMSSA-N
MW656.79 g/mol
LogP2.43
Rot. Bonds13

About 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide

9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide (PubChem CID 142081111) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide.

Molecular Properties

Compound Name9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
PubChem CID142081111
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC Name9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
SMILESCCCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N8O5/c1-2-16-36-33(46)29-27(44)28(45)35(48-29)43-22-39-26-30(38-21-25(23-12-6-3-7-13-23)24-14-8-4-9-15-24)40-31(41-32(26)43)34(47)37-17-20-42-18-10-5-11-19-42/h3-4,6-9,12-15,22,25,27-29,35,44-45H,2,5,10-11,16-21H2,1H3,(H,36,46)(H,37,47)(H,38,40,41)/t27-,28+,29-,35?/m0/s1
InChIKeyGFLPRURULRDLNB-TUZXAKMSSA-N
XLogP2.43
TPSA166.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 10211725
(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
[(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 142081109
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide
CID 10122494
6-(2,2-diphenylethylamino)-9-[5-(hydroxymethyl)oxolan-2-yl]-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
CID 142032604
N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 58681714
N-[2-[carbamoyl-(1-pyridin-2-ylpiperidin-4-yl)amino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 154483798
6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 142081097
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 10304705
(2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 90979449

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide?
The IUPAC name of 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide (CID 142081111) is 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide.
What is the SMILES notation for 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide?
The canonical SMILES for 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide is CCCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide?
The InChIKey is GFLPRURULRDLNB-TUZXAKMSSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-2-16-36-33(46)29-27(44)28(45)35(48-29)43-22-39-26-30(38-21-25(23-12-6-3-7-13-23)24-14-8-4-9-15-24)40-31(41-32(26)43)34(47)37-17-20-42-18-10-5-11-19-42/h3-4,6-9,12-15,22,25,27-29,35,44-45H,2,5,10-11,16-21H2,1H3,(H,36,46)(H,37,47)(H,38,40,41)/t27-,28+,29-,35?/m0/s1.
What are the key properties of 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide?
9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide has a molecular weight of 656.79 g/mol, XLogP of 2.43, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide is sourced from PubChem (CID 142081111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).