1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride

C13H16ClN5O — CID 3078662

IUPAC1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride
SMILESCN1C(=O)Cc2cnc(N3CCC(C#N)CC3)nc21.Cl
InChIInChI=1S/C13H15N5O.ClH/c1-17-11(19)6-10-8-15-13(16-12(10)17)18-4-2-9(7-14)3-5-18;/h8-9H,2-6H2,1H3;1H
InChIKeyLPMCYBUTTXOLPX-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.16
Rot. Bonds1

About 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride

1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride (PubChem CID 3078662) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride
PubChem CID3078662
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride
SMILESCN1C(=O)Cc2cnc(N3CCC(C#N)CC3)nc21.Cl
InChIInChI=1S/C13H15N5O.ClH/c1-17-11(19)6-10-8-15-13(16-12(10)17)18-4-2-9(7-14)3-5-18;/h8-9H,2-6H2,1H3;1H
InChIKeyLPMCYBUTTXOLPX-UHFFFAOYSA-N
XLogP1.16
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride (CID 3078662) is 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride is CN1C(=O)Cc2cnc(N3CCC(C#N)CC3)nc21.Cl.
What is the InChIKey of 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride?
The InChIKey is LPMCYBUTTXOLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O.ClH/c1-17-11(19)6-10-8-15-13(16-12(10)17)18-4-2-9(7-14)3-5-18;/h8-9H,2-6H2,1H3;1H.
What are the key properties of 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride?
1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride has a molecular weight of 293.76 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 3078662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).