ethyl 2-[propyl(7H-purin-6-yl)amino]acetate

C12H17N5O2 — CID 62004761

IUPACethyl 2-[propyl(7H-purin-6-yl)amino]acetate
SMILESCCCN(CC(=O)OCC)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N5O2/c1-3-5-17(6-9(18)19-4-2)12-10-11(14-7-13-10)15-8-16-12/h7-8H,3-6H2,1-2H3,(H,13,14,15,16)
InChIKeyLXXQMFVOJYXEJE-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.13
Rot. Bonds6

About ethyl 2-[propyl(7H-purin-6-yl)amino]acetate

ethyl 2-[propyl(7H-purin-6-yl)amino]acetate (PubChem CID 62004761) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 2-[propyl(7H-purin-6-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[propyl(7H-purin-6-yl)amino]acetate
PubChem CID62004761
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nameethyl 2-[propyl(7H-purin-6-yl)amino]acetate
SMILESCCCN(CC(=O)OCC)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N5O2/c1-3-5-17(6-9(18)19-4-2)12-10-11(14-7-13-10)15-8-16-12/h7-8H,3-6H2,1-2H3,(H,13,14,15,16)
InChIKeyLXXQMFVOJYXEJE-UHFFFAOYSA-N
XLogP1.13
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(5-fluoro-6-methylpyrimidin-4-yl)-propylamino]acetate
CID 103907749
ethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetate
CID 136989669
ethyl 2-[propyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetate
CID 62007024
ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate
CID 114052448
ethyl 2-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-propylamino]acetate
CID 62006648
2-[methyl(7H-purin-6-yl)amino]-N-piperidin-4-yl-N-propylacetamide
CID 119826160
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
CID 119362648
N-(2-amino-2-ethylbutyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119643710
N'-(2-methylpropyl)-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 55091105
N'-methyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 62593872
ethyl 4-(7H-purin-6-ylamino)pentanoate
CID 133407098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[propyl(7H-purin-6-yl)amino]acetate?
The IUPAC name of ethyl 2-[propyl(7H-purin-6-yl)amino]acetate (CID 62004761) is ethyl 2-[propyl(7H-purin-6-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[propyl(7H-purin-6-yl)amino]acetate?
The canonical SMILES for ethyl 2-[propyl(7H-purin-6-yl)amino]acetate is CCCN(CC(=O)OCC)c1ncnc2nc[nH]c12.
What is the InChIKey of ethyl 2-[propyl(7H-purin-6-yl)amino]acetate?
The InChIKey is LXXQMFVOJYXEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-5-17(6-9(18)19-4-2)12-10-11(14-7-13-10)15-8-16-12/h7-8H,3-6H2,1-2H3,(H,13,14,15,16).
What are the key properties of ethyl 2-[propyl(7H-purin-6-yl)amino]acetate?
ethyl 2-[propyl(7H-purin-6-yl)amino]acetate has a molecular weight of 263.30 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[propyl(7H-purin-6-yl)amino]acetate is sourced from PubChem (CID 62004761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).