methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate

C21H19N5O2 — CID 70011748

IUPACmethyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
SMILESCOC(=O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)ncnc21
InChIInChI=1S/C21H19N5O2/c1-28-21(27)26-14-25-18-19(23-13-24-20(18)26)22-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13-14,17H,12H2,1H3,(H,22,23,24)
InChIKeyGAKXFIZADQDOHO-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.68
Rot. Bonds5

About methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate

methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate (PubChem CID 70011748) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
PubChem CID70011748
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namemethyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
SMILESCOC(=O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)ncnc21
InChIInChI=1S/C21H19N5O2/c1-28-21(27)26-14-25-18-19(23-13-24-20(18)26)22-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13-14,17H,12H2,1H3,(H,22,23,24)
InChIKeyGAKXFIZADQDOHO-UHFFFAOYSA-N
XLogP3.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296187
methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 66630908
2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide
CID 122142081
[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate
CID 67614880
(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide
CID 67553033
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542
N-[2-(furan-2-yl)-2-methoxyethyl]-9-methylpurin-6-amine
CID 172904500
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
3-[(9-methylpurin-6-yl)amino]propanoic acid
CID 14161254
N-(9-benzhydrylpurin-6-yl)hydroxylamine
CID 53427874

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate?
The IUPAC name of methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate (CID 70011748) is methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate.
What is the SMILES notation for methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate?
The canonical SMILES for methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate is COC(=O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)ncnc21.
What is the InChIKey of methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate?
The InChIKey is GAKXFIZADQDOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-28-21(27)26-14-25-18-19(23-13-24-20(18)26)22-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13-14,17H,12H2,1H3,(H,22,23,24).
What are the key properties of methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate?
methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate is sourced from PubChem (CID 70011748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).