N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide

C32H40N8O3 — CID 142081087

IUPACN-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCCN(C)C)nc32)O1
InChIInChI=1S/C32H40N8O3/c1-4-33-31(41)25-16-17-26(43-25)40-21-36-27-28(37-29(38-30(27)40)32(42)34-18-11-19-39(2)3)35-20-24(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24-26H,4,11,16-20H2,1-3H3,(H,33,41)(H,34,42)(H,35,37,38)
InChIKeyUDBMQWUSNVBJLV-UHFFFAOYSA-N
MW584.73 g/mol
LogP3.57
Rot. Bonds13

About N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide

N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide (PubChem CID 142081087) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide
PubChem CID142081087
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC NameN-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCCN(C)C)nc32)O1
InChIInChI=1S/C32H40N8O3/c1-4-33-31(41)25-16-17-26(43-25)40-21-36-27-28(37-29(38-30(27)40)32(42)34-18-11-19-39(2)3)35-20-24(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24-26H,4,11,16-20H2,1-3H3,(H,33,41)(H,34,42)(H,35,37,38)
InChIKeyUDBMQWUSNVBJLV-UHFFFAOYSA-N
XLogP3.57
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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)-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-[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
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
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
5-[6-(cyclohexylamino)-2-methylpurin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142081090
[5-[6-(2,2-diphenylethylamino)-2-methylpurin-9-yl]oxolan-2-yl]methanol
CID 142032624
(2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10233977

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide (CID 142081087) is N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide is CCNC(=O)C1CCC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCCN(C)C)nc32)O1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide?
The InChIKey is UDBMQWUSNVBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-4-33-31(41)25-16-17-26(43-25)40-21-36-27-28(37-29(38-30(27)40)32(42)34-18-11-19-39(2)3)35-20-24(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24-26H,4,11,16-20H2,1-3H3,(H,33,41)(H,34,42)(H,35,37,38).
What are the key properties of N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide?
N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-6-(2,2-diphenylethylamino)-9-[5-(ethylcarbamoyl)oxolan-2-yl]purine-2-carboxamide is sourced from PubChem (CID 142081087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).