5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile

C21H27N5 — CID 36728384

IUPAC5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(CN3CCC(C)CC3)cc2)c(C#N)c1C
InChIInChI=1S/C21H27N5/c1-15-8-10-26(11-9-15)14-19-6-4-18(5-7-19)13-23-21-20(12-22)16(2)17(3)24-25-21/h4-7,15H,8-11,13-14H2,1-3H3,(H,23,25)
InChIKeyVYJTVDCPGIQESV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.81
Rot. Bonds5

About 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile (PubChem CID 36728384) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile
PubChem CID36728384
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(CN3CCC(C)CC3)cc2)c(C#N)c1C
InChIInChI=1S/C21H27N5/c1-15-8-10-26(11-9-15)14-19-6-4-18(5-7-19)13-23-21-20(12-22)16(2)17(3)24-25-21/h4-7,15H,8-11,13-14H2,1-3H3,(H,23,25)
InChIKeyVYJTVDCPGIQESV-UHFFFAOYSA-N
XLogP3.81
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile 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 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile (CID 36728384) is 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile is Cc1nnc(NCc2ccc(CN3CCC(C)CC3)cc2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is VYJTVDCPGIQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-15-8-10-26(11-9-15)14-19-6-4-18(5-7-19)13-23-21-20(12-22)16(2)17(3)24-25-21/h4-7,15H,8-11,13-14H2,1-3H3,(H,23,25).
What are the key properties of 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 36728384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).