3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid

C12H16N6O3 — CID 119362648

IUPAC3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H16N6O3/c1-17(4-3-9(20)21)8(19)5-18(2)12-10-11(14-6-13-10)15-7-16-12/h6-7H,3-5H2,1-2H3,(H,20,21)(H,13,14,15,16)
InChIKeySOIMKXBYMPWSGN-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.28
Rot. Bonds6

About 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid

3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid (PubChem CID 119362648) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
PubChem CID119362648
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H16N6O3/c1-17(4-3-9(20)21)8(19)5-18(2)12-10-11(14-6-13-10)15-7-16-12/h6-7H,3-5H2,1-2H3,(H,20,21)(H,13,14,15,16)
InChIKeySOIMKXBYMPWSGN-UHFFFAOYSA-N
XLogP-0.28
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75466744
N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479909
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 47919763
2-[methyl(7H-purin-6-yl)amino]-N-piperidin-4-yl-N-propylacetamide
CID 119826160
N'-methyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 62593872
N-(2,6-difluorophenyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 154748178
N-(2-amino-2-ethylbutyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119643710
2-[methyl(7H-purin-6-yl)amino]-N-(5-methyl-2-pyridinyl)acetamide
CID 167835478
N-methyl-2-[methyl(7H-purin-6-yl)amino]-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]acetamide
CID 97313750
N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine
CID 13285773
N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51113708
N-[2-(cycloheptylamino)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119621339

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid (CID 119362648) is 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CN(C)c1ncnc2nc[nH]c12.
What is the InChIKey of 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid?
The InChIKey is SOIMKXBYMPWSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-17(4-3-9(20)21)8(19)5-18(2)12-10-11(14-6-13-10)15-7-16-12/h6-7H,3-5H2,1-2H3,(H,20,21)(H,13,14,15,16).
What are the key properties of 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid?
3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid has a molecular weight of 292.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 119362648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).