3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile

C14H17N7O — CID 3233991

IUPAC3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile
SMILESCc1nc2cnc(N3CCNCC3)nc2n(CCC#N)c1=O
InChIInChI=1S/C14H17N7O/c1-10-13(22)21(6-2-3-15)12-11(18-10)9-17-14(19-12)20-7-4-16-5-8-20/h9,16H,2,4-8H2,1H3
InChIKeySCPMAUOSKKJCPY-UHFFFAOYSA-N
MW299.34 g/mol
LogP-0.18
Rot. Bonds3

About 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile

3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile (PubChem CID 3233991) has the molecular formula C14H17N7O and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile
PubChem CID3233991
Molecular FormulaC14H17N7O
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile
SMILESCc1nc2cnc(N3CCNCC3)nc2n(CCC#N)c1=O
InChIInChI=1S/C14H17N7O/c1-10-13(22)21(6-2-3-15)12-11(18-10)9-17-14(19-12)20-7-4-16-5-8-20/h9,16H,2,4-8H2,1H3
InChIKeySCPMAUOSKKJCPY-UHFFFAOYSA-N
XLogP-0.18
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile (CID 3233991) is 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile is Cc1nc2cnc(N3CCNCC3)nc2n(CCC#N)c1=O.
What is the InChIKey of 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
The InChIKey is SCPMAUOSKKJCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O/c1-10-13(22)21(6-2-3-15)12-11(18-10)9-17-14(19-12)20-7-4-16-5-8-20/h9,16H,2,4-8H2,1H3.
What are the key properties of 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile has a molecular weight of 299.34 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile is sourced from PubChem (CID 3233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).