methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate

C14H14N6O2 — CID 86187446

IUPACmethyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c(N)nc(N)nc32)cc1
InChIInChI=1S/C14H14N6O2/c1-22-13(21)9-4-2-8(3-5-9)6-20-7-17-10-11(15)18-14(16)19-12(10)20/h2-5,7H,6H2,1H3,(H4,15,16,18,19)
InChIKeyPPWDWTVZAZWVGN-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.83
Rot. Bonds3

About methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate

methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate (PubChem CID 86187446) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
PubChem CID86187446
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Namemethyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c(N)nc(N)nc32)cc1
InChIInChI=1S/C14H14N6O2/c1-22-13(21)9-4-2-8(3-5-9)6-20-7-17-10-11(15)18-14(16)19-12(10)20/h2-5,7H,6H2,1H3,(H4,15,16,18,19)
InChIKeyPPWDWTVZAZWVGN-UHFFFAOYSA-N
XLogP0.83
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
CID 138700928
2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol
CID 90332954
9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine
CID 154781600
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
CID 162189077
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate
CID 14503198
methyl 4-[[9-[(4-methoxyphenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzoate
CID 141373923
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
ethyl 4-(imidazo[4,5-b]pyridin-3-ylmethyl)benzoate
CID 14369782
4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
CID 91038675
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
9-[(2,6-difluorophenyl)methyl]purine-2,6-diamine
CID 54053692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate (CID 86187446) is methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c(N)nc(N)nc32)cc1.
What is the InChIKey of methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate?
The InChIKey is PPWDWTVZAZWVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-22-13(21)9-4-2-8(3-5-9)6-20-7-17-10-11(15)18-14(16)19-12(10)20/h2-5,7H,6H2,1H3,(H4,15,16,18,19).
What are the key properties of methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate?
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate has a molecular weight of 298.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate is sourced from PubChem (CID 86187446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).