ethyl 2-[6-(benzylamino)purin-9-yl]acetate

C16H17N5O2 — CID 172815770

IUPACethyl 2-[6-(benzylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C16H17N5O2/c1-2-23-13(22)9-21-11-20-14-15(18-10-19-16(14)21)17-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19)
InChIKeySUCBWSUPZVNGFQ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-[6-(benzylamino)purin-9-yl]acetate

ethyl 2-[6-(benzylamino)purin-9-yl]acetate (PubChem CID 172815770) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)purin-9-yl]acetate
PubChem CID172815770
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl 2-[6-(benzylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C16H17N5O2/c1-2-23-13(22)9-21-11-20-14-15(18-10-19-16(14)21)17-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19)
InChIKeySUCBWSUPZVNGFQ-UHFFFAOYSA-N
XLogP2.00
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542
N-benzyl-9-heptylpurin-6-amine
CID 71371736
2-[6-(benzylamino)purin-9-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 44601536
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123115
9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 52522679
N-benzyl-9-ethenylpurin-6-amine
CID 14035909
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
9-ethyl-N-[(4-fluorophenyl)methyl]purin-6-amine
CID 155980707
ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate
CID 134850644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzylamino)purin-9-yl]acetate (CID 172815770) is ethyl 2-[6-(benzylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
The InChIKey is SUCBWSUPZVNGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-2-23-13(22)9-21-11-20-14-15(18-10-19-16(14)21)17-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
ethyl 2-[6-(benzylamino)purin-9-yl]acetate has a molecular weight of 311.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)purin-9-yl]acetate is sourced from PubChem (CID 172815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).