4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione

C15H25N7O2 — CID 118467449

IUPAC4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
SMILESCCC(CC1=NC2(N)C(=N1)C(=O)N(C)C(=O)N2C)N1CCNCC1
InChIInChI=1S/C15H25N7O2/c1-4-10(22-7-5-17-6-8-22)9-11-18-12-13(23)20(2)14(24)21(3)15(12,16)19-11/h10,17H,4-9,16H2,1-3H3
InChIKeyCUOYKQMCSBUSOE-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.95
Rot. Bonds4

About 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione

4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione (PubChem CID 118467449) has the molecular formula C15H25N7O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
PubChem CID118467449
Molecular FormulaC15H25N7O2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC Name4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
SMILESCCC(CC1=NC2(N)C(=N1)C(=O)N(C)C(=O)N2C)N1CCNCC1
InChIInChI=1S/C15H25N7O2/c1-4-10(22-7-5-17-6-8-22)9-11-18-12-13(23)20(2)14(24)21(3)15(12,16)19-11/h10,17H,4-9,16H2,1-3H3
InChIKeyCUOYKQMCSBUSOE-UHFFFAOYSA-N
XLogP-0.95
TPSA106.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione?
The IUPAC name of 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione (CID 118467449) is 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione.
What is the SMILES notation for 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione?
The canonical SMILES for 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione is CCC(CC1=NC2(N)C(=N1)C(=O)N(C)C(=O)N2C)N1CCNCC1.
What is the InChIKey of 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione?
The InChIKey is CUOYKQMCSBUSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O2/c1-4-10(22-7-5-17-6-8-22)9-11-18-12-13(23)20(2)14(24)21(3)15(12,16)19-11/h10,17H,4-9,16H2,1-3H3.
What are the key properties of 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione?
4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione has a molecular weight of 335.41 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione is sourced from PubChem (CID 118467449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).