7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one

C15H25N7O — CID 70859793

IUPAC7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21
InChIInChI=1S/C15H25N7O/c1-5-22-11-12(19-15(22)21-8-6-16-7-9-21)18-14(17-10(2)3)20(4)13(11)23/h10,16H,5-9H2,1-4H3,(H,17,18)
InChIKeyWGTHFNJPDCLPIF-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.38
Rot. Bonds4

About 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one

7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one (PubChem CID 70859793) has the molecular formula C15H25N7O and a molecular weight of 319.41 g/mol. Its IUPAC name is 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
PubChem CID70859793
Molecular FormulaC15H25N7O
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC Name7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21
InChIInChI=1S/C15H25N7O/c1-5-22-11-12(19-15(22)21-8-6-16-7-9-21)18-14(17-10(2)3)20(4)13(11)23/h10,16H,5-9H2,1-4H3,(H,17,18)
InChIKeyWGTHFNJPDCLPIF-UHFFFAOYSA-N
XLogP0.38
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
The IUPAC name of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one (CID 70859793) is 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one.
What is the SMILES notation for 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
The canonical SMILES for 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one is CCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
The InChIKey is WGTHFNJPDCLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O/c1-5-22-11-12(19-15(22)21-8-6-16-7-9-21)18-14(17-10(2)3)20(4)13(11)23/h10,16H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one?
7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one has a molecular weight of 319.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one is sourced from PubChem (CID 70859793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).