3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

C20H23N5 — CID 564006

IUPAC3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESC=CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(C)CC2
InChIInChI=1S/C20H23N5/c1-3-10-22-20-18-14-25(2)11-9-16(18)17(12-21)19(24-20)23-13-15-7-5-4-6-8-15/h3-8H,1,9-11,13-14H2,2H3,(H2,22,23,24)
InChIKeyWOLFRFDBJHIOCG-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.15
Rot. Bonds6

About 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 564006) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID564006
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESC=CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(C)CC2
InChIInChI=1S/C20H23N5/c1-3-10-22-20-18-14-25(2)11-9-16(18)17(12-21)19(24-20)23-13-15-7-5-4-6-8-15/h3-8H,1,9-11,13-14H2,2H3,(H2,22,23,24)
InChIKeyWOLFRFDBJHIOCG-UHFFFAOYSA-N
XLogP3.15
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-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 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 564006) is 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is C=CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(C)CC2.
What is the InChIKey of 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is WOLFRFDBJHIOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-3-10-22-20-18-14-25(2)11-9-16(18)17(12-21)19(24-20)23-13-15-7-5-4-6-8-15/h3-8H,1,9-11,13-14H2,2H3,(H2,22,23,24).
What are the key properties of 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-7-methyl-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 564006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).