6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide

C35H44N8O3 — CID 142081097

IUPAC6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCC(C)CC4)nc32)O1
InChIInChI=1S/C35H44N8O3/c1-3-36-34(44)28-14-15-29(46-28)43-23-39-30-31(38-22-27(25-10-6-4-7-11-25)26-12-8-5-9-13-26)40-32(41-33(30)43)35(45)37-18-21-42-19-16-24(2)17-20-42/h4-13,23-24,27-29H,3,14-22H2,1-2H3,(H,36,44)(H,37,45)(H,38,40,41)
InChIKeyMFCFAWFJDXHPBJ-UHFFFAOYSA-N
MW624.79 g/mol
LogP4.35
Rot. Bonds12

About 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide

6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide (PubChem CID 142081097) has the molecular formula C35H44N8O3 and a molecular weight of 624.79 g/mol. Its IUPAC name is 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
PubChem CID142081097
Molecular FormulaC35H44N8O3
Molecular Weight624.79 g/mol
Exact Mass624.35
IUPAC Name6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCC(C)CC4)nc32)O1
InChIInChI=1S/C35H44N8O3/c1-3-36-34(44)28-14-15-29(46-28)43-23-39-30-31(38-22-27(25-10-6-4-7-11-25)26-12-8-5-9-13-26)40-32(41-33(30)43)35(45)37-18-21-42-19-16-24(2)17-20-42/h4-13,23-24,27-29H,3,14-22H2,1-2H3,(H,36,44)(H,37,45)(H,38,40,41)
InChIKeyMFCFAWFJDXHPBJ-UHFFFAOYSA-N
XLogP4.35
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide
CID 142081087
6-(2,2-diphenylethylamino)-9-[5-(hydroxymethyl)oxolan-2-yl]-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
CID 142032604
[(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
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-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142104381
(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
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
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
5-[6-(cyclohexylamino)-2-methylpurin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142081090

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide?
The IUPAC name of 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide (CID 142081097) is 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide.
What is the SMILES notation for 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide?
The canonical SMILES for 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide is CCNC(=O)C1CCC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCC(C)CC4)nc32)O1.
What is the InChIKey of 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide?
The InChIKey is MFCFAWFJDXHPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O3/c1-3-36-34(44)28-14-15-29(46-28)43-23-39-30-31(38-22-27(25-10-6-4-7-11-25)26-12-8-5-9-13-26)40-32(41-33(30)43)35(45)37-18-21-42-19-16-24(2)17-20-42/h4-13,23-24,27-29H,3,14-22H2,1-2H3,(H,36,44)(H,37,45)(H,38,40,41).
What are the key properties of 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide?
6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide has a molecular weight of 624.79 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide is sourced from PubChem (CID 142081097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).