methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate

C13H18N6O2 — CID 78982809

IUPACmethyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H18N6O2/c1-21-10(20)2-3-18-4-6-19(7-5-18)13-11-12(15-8-14-11)16-9-17-13/h8-9H,2-7H2,1H3,(H,14,15,16,17)
InChIKeyJKWRTXWMIMVUJC-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.04
Rot. Bonds4

About methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate

methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate (PubChem CID 78982809) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate
PubChem CID78982809
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Namemethyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H18N6O2/c1-21-10(20)2-3-18-4-6-19(7-5-18)13-11-12(15-8-14-11)16-9-17-13/h8-9H,2-7H2,1H3,(H,14,15,16,17)
InChIKeyJKWRTXWMIMVUJC-UHFFFAOYSA-N
XLogP0.04
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate (CID 78982809) is methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate?
The InChIKey is JKWRTXWMIMVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-21-10(20)2-3-18-4-6-19(7-5-18)13-11-12(15-8-14-11)16-9-17-13/h8-9H,2-7H2,1H3,(H,14,15,16,17).
What are the key properties of methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate?
methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate has a molecular weight of 290.33 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 78982809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).