6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C17H27N7O2 — CID 73328897

IUPAC6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCN1CCN(CCN2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)CC1
InChIInChI=1S/C17H27N7O2/c1-4-21-5-7-22(8-6-21)9-10-23-12(2)11-24-13-14(18-16(23)24)20(3)17(26)19-15(13)25/h11,13-14H,4-10H2,1-3H3,(H,19,25,26)
InChIKeyWXEMDYSHXAZWAC-UHFFFAOYSA-N
MW361.45 g/mol
LogP-0.65
Rot. Bonds4

About 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73328897) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73328897
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCN1CCN(CCN2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)CC1
InChIInChI=1S/C17H27N7O2/c1-4-21-5-7-22(8-6-21)9-10-23-12(2)11-24-13-14(18-16(23)24)20(3)17(26)19-15(13)25/h11,13-14H,4-10H2,1-3H3,(H,19,25,26)
InChIKeyWXEMDYSHXAZWAC-UHFFFAOYSA-N
XLogP-0.65
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
CID 73259043
6-[3-(Azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259112
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
1-[3-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259540
1-[2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperidine-4-carboxamide
CID 73259700
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
6-Hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280926

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73328897) is 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCN1CCN(CCN2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)CC1.
What is the InChIKey of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WXEMDYSHXAZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-4-21-5-7-22(8-6-21)9-10-23-12(2)11-24-13-14(18-16(23)24)20(3)17(26)19-15(13)25/h11,13-14H,4-10H2,1-3H3,(H,19,25,26).
What are the key properties of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 361.45 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73328897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).