methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate

C14H21N7O3 — CID 70859908

IUPACmethyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc2nc(N3CCNCC3)[nH]c2c(=O)n1C
InChIInChI=1S/C14H21N7O3/c1-8(12(23)24-3)16-13-18-10-9(11(22)20(13)2)17-14(19-10)21-6-4-15-5-7-21/h8,15H,4-7H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyUZZOOXGRYCINNS-UHFFFAOYSA-N
MW335.37 g/mol
LogP-0.96
Rot. Bonds4

About methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate

methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate (PubChem CID 70859908) has the molecular formula C14H21N7O3 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate
PubChem CID70859908
Molecular FormulaC14H21N7O3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Namemethyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc2nc(N3CCNCC3)[nH]c2c(=O)n1C
InChIInChI=1S/C14H21N7O3/c1-8(12(23)24-3)16-13-18-10-9(11(22)20(13)2)17-14(19-10)21-6-4-15-5-7-21/h8,15H,4-7H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyUZZOOXGRYCINNS-UHFFFAOYSA-N
XLogP-0.96
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate (CID 70859908) is methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate is COC(=O)C(C)Nc1nc2nc(N3CCNCC3)[nH]c2c(=O)n1C.
What is the InChIKey of methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate?
The InChIKey is UZZOOXGRYCINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O3/c1-8(12(23)24-3)16-13-18-10-9(11(22)20(13)2)17-14(19-10)21-6-4-15-5-7-21/h8,15H,4-7H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate?
methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate has a molecular weight of 335.37 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methyl-6-oxo-8-piperazin-1-yl-7H-purin-2-yl)amino]propanoate is sourced from PubChem (CID 70859908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).