methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate

C21H19N5O2 — CID 10109871

IUPACmethyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate
SMILESCOC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C21H19N5O2/c1-28-21(27)20-25-18(17-19(26-20)24-13-23-17)22-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H2,22,23,24,25,26)
InChIKeyPYWRCBGOEWFFBQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.38
Rot. Bonds6

About methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate

methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate (PubChem CID 10109871) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate
PubChem CID10109871
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namemethyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate
SMILESCOC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C21H19N5O2/c1-28-21(27)20-25-18(17-19(26-20)24-13-23-17)22-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H2,22,23,24,25,26)
InChIKeyPYWRCBGOEWFFBQ-UHFFFAOYSA-N
XLogP3.38
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
N*2*-Benzyl-N*6*-cyclohexyl-9H-purine-2,6-diamine
CID 15366659
N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide
CID 127033645
ethyl N-[7-(benzhydrylamino)-3H-imidazo[4,5-b]pyridin-5-yl]carbamate
CID 3980164
N6-Phenethyl-9H-purine-2,6-diamine
CID 16409665
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(cyclohexylamino)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325212
6-{[(1r)-1-Cyclobutyl-ethyl]amino}-8-[3-(1-methyl-ethyl)phenyl]-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325537
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-(3-fluorophenyl)ethyl] amino}-7-[4-(trifluoromethypbenzyl]-7h-purine-2-carboxylic acid
CID 90325474
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-phenylpropyl]amino}--7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 118558528
(3-Benzyl-5-tert-butyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ylamino)-acetic acid ethyl ester
CID 1433950
6-N-(2,2-diphenylethyl)-2-N-(2-phenylethyl)-7H-purine-2,6-diamine
CID 44523257
6-N-(2,2-diphenylethyl)-2-N-(2-phenylpropyl)-7H-purine-2,6-diamine
CID 44523258

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate?
The IUPAC name of methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate (CID 10109871) is methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate?
The canonical SMILES for methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate is COC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1.
What is the InChIKey of methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate?
The InChIKey is PYWRCBGOEWFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-28-21(27)20-25-18(17-19(26-20)24-13-23-17)22-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H2,22,23,24,25,26).
What are the key properties of methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate?
methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-diphenylethylamino)-7H-purine-2-carboxylate is sourced from PubChem (CID 10109871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).