5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C19H20N6O — CID 57404016

IUPAC5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C19H20N6O/c1-23-13-22-16-15(11-20)18(24-9-7-21-8-10-24)25(17(16)19(23)26)12-14-5-3-2-4-6-14/h2-6,13,21H,7-10,12H2,1H3
InChIKeyFDUQJRBQYBRITF-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.06
Rot. Bonds3

About 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57404016) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57404016
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C19H20N6O/c1-23-13-22-16-15(11-20)18(24-9-7-21-8-10-24)25(17(16)19(23)26)12-14-5-3-2-4-6-14/h2-6,13,21H,7-10,12H2,1H3
InChIKeyFDUQJRBQYBRITF-UHFFFAOYSA-N
XLogP1.06
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57404016) is 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is FDUQJRBQYBRITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-23-13-22-16-15(11-20)18(24-9-7-21-8-10-24)25(17(16)19(23)26)12-14-5-3-2-4-6-14/h2-6,13,21H,7-10,12H2,1H3.
What are the key properties of 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57404016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).