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

C35H44N8O5 — CID 10211725

IUPAC6-(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
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCC(C)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N8O5/c1-3-36-33(46)29-27(44)28(45)35(48-29)43-21-39-26-30(38-20-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24)40-31(41-32(26)43)34(47)37-16-19-42-17-14-22(2)15-18-42/h4-13,21-22,25,27-29,35,44-45H,3,14-20H2,1-2H3,(H,36,46)(H,37,47)(H,38,40,41)/t27-,28+,29-,35+/m0/s1
InChIKeyANGJTPXTEDBIRI-LQHHRKQYSA-N
MW656.79 g/mol
LogP2.29
Rot. Bonds12

About 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

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 (PubChem CID 10211725) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID10211725
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC Name6-(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
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCC(C)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N8O5/c1-3-36-33(46)29-27(44)28(45)35(48-29)43-21-39-26-30(38-20-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24)40-31(41-32(26)43)34(47)37-16-19-42-17-14-22(2)15-18-42/h4-13,21-22,25,27-29,35,44-45H,3,14-20H2,1-2H3,(H,36,46)(H,37,47)(H,38,40,41)/t27-,28+,29-,35+/m0/s1
InChIKeyANGJTPXTEDBIRI-LQHHRKQYSA-N
XLogP2.29
TPSA166.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 142081097
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
(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
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
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
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 139693159
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCC(C)CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is ANGJTPXTEDBIRI-LQHHRKQYSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-3-36-33(46)29-27(44)28(45)35(48-29)43-21-39-26-30(38-20-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24)40-31(41-32(26)43)34(47)37-16-19-42-17-14-22(2)15-18-42/h4-13,21-22,25,27-29,35,44-45H,3,14-20H2,1-2H3,(H,36,46)(H,37,47)(H,38,40,41)/t27-,28+,29-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 656.79 g/mol, XLogP of 2.29, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10211725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).