4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C24H23N7 — CID 142903223

IUPAC4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=N\N2CC3CC32)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H23N7/c1-15-9-18(13-27-31-14-19-11-21(19)31)10-16(2)23(15)29-22-7-8-26-24(30-22)28-20-5-3-17(12-25)4-6-20/h3-10,13,19,21H,11,14H2,1-2H3,(H2,26,28,29,30)/b27-13-
InChIKeyHCFGPGVNIJTZBI-WKIKZPBSSA-N
MW409.50 g/mol
LogP4.49
Rot. Bonds6

About 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 142903223) has the molecular formula C24H23N7 and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID142903223
Molecular FormulaC24H23N7
Molecular Weight409.50 g/mol
Exact Mass409.20
IUPAC Name4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=N\N2CC3CC32)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H23N7/c1-15-9-18(13-27-31-14-19-11-21(19)31)10-16(2)23(15)29-22-7-8-26-24(30-22)28-20-5-3-17(12-25)4-6-20/h3-10,13,19,21H,11,14H2,1-2H3,(H2,26,28,29,30)/b27-13-
InChIKeyHCFGPGVNIJTZBI-WKIKZPBSSA-N
XLogP4.49
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[4-(2,5-dihydropyrrol-1-ylmethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095876
4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
2-N-(4-aminophenyl)-4-N-[4-[(Z)-hydrazinylidenemethyl]-2,6-dimethylphenyl]pyrimidine-2,4-diamine
CID 88967228
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[4-[2,6-dimethyl-4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095590
4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095865
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095869
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 159726970
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
CID 53372848

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 142903223) is 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=N\N2CC3CC32)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is HCFGPGVNIJTZBI-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H23N7/c1-15-9-18(13-27-31-14-19-11-21(19)31)10-16(2)23(15)29-22-7-8-26-24(30-22)28-20-5-3-17(12-25)4-6-20/h3-10,13,19,21H,11,14H2,1-2H3,(H2,26,28,29,30)/b27-13-.
What are the key properties of 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 409.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 142903223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).