3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one

C14H24N6O — CID 3057155

IUPAC3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one
SMILESCN1CCN(CCN2CN(C)c3ncn(C)c3C2=O)CC1
InChIInChI=1S/C14H24N6O/c1-16-4-6-19(7-5-16)8-9-20-11-18(3)13-12(14(20)21)17(2)10-15-13/h10H,4-9,11H2,1-3H3
InChIKeyPSVWWXQEQKSRTA-UHFFFAOYSA-N
MW292.39 g/mol
LogP-0.48
Rot. Bonds3

About 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one

3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one (PubChem CID 3057155) has the molecular formula C14H24N6O and a molecular weight of 292.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one
PubChem CID3057155
Molecular FormulaC14H24N6O
Molecular Weight292.39 g/mol
Exact Mass292.20
IUPAC Name3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one
SMILESCN1CCN(CCN2CN(C)c3ncn(C)c3C2=O)CC1
InChIInChI=1S/C14H24N6O/c1-16-4-6-19(7-5-16)8-9-20-11-18(3)13-12(14(20)21)17(2)10-15-13/h10H,4-9,11H2,1-3H3
InChIKeyPSVWWXQEQKSRTA-UHFFFAOYSA-N
XLogP-0.48
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one?
The IUPAC name of 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one (CID 3057155) is 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one.
What is the SMILES notation for 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one?
The canonical SMILES for 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one is CN1CCN(CCN2CN(C)c3ncn(C)c3C2=O)CC1.
What is the InChIKey of 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one?
The InChIKey is PSVWWXQEQKSRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O/c1-16-4-6-19(7-5-16)8-9-20-11-18(3)13-12(14(20)21)17(2)10-15-13/h10H,4-9,11H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one?
3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one has a molecular weight of 292.39 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-purin-6-one is sourced from PubChem (CID 3057155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).