5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride

C24H23Cl3N6O — CID 162326290

IUPAC5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride
SMILESCOc1ccc(Cc2nnc(N(C)Cc3ccccn3)c3ccc(C#N)c(N)c23)cc1Cl.Cl.Cl
InChIInChI=1S/C24H21ClN6O.2ClH/c1-31(14-17-5-3-4-10-28-17)24-18-8-7-16(13-26)23(27)22(18)20(29-30-24)12-15-6-9-21(32-2)19(25)11-15;;/h3-11H,12,14,27H2,1-2H3;2*1H
InChIKeyWTAJCUVEYZUPJE-UHFFFAOYSA-N
MW517.85 g/mol
LogP5.21
Rot. Bonds6

About 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride

5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride (PubChem CID 162326290) has the molecular formula C24H23Cl3N6O and a molecular weight of 517.85 g/mol. Its IUPAC name is 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride
PubChem CID162326290
Molecular FormulaC24H23Cl3N6O
Molecular Weight517.85 g/mol
Exact Mass516.10
IUPAC Name5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride
SMILESCOc1ccc(Cc2nnc(N(C)Cc3ccccn3)c3ccc(C#N)c(N)c23)cc1Cl.Cl.Cl
InChIInChI=1S/C24H21ClN6O.2ClH/c1-31(14-17-5-3-4-10-28-17)24-18-8-7-16(13-26)23(27)22(18)20(29-30-24)12-15-6-9-21(32-2)19(25)11-15;;/h3-11H,12,14,27H2,1-2H3;2*1H
InChIKeyWTAJCUVEYZUPJE-UHFFFAOYSA-N
XLogP5.21
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 142632947
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile
CID 151349652
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 62141726
5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65339662
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
N,4-dimethyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 171327483
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]quinazolin-4-amine
CID 126465938
3-chloro-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 75515545
5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 55233709
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-[(3-chloro-4-methoxyphenyl)methoxy]aniline
CID 82133516
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride?
The IUPAC name of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride (CID 162326290) is 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride.
What is the SMILES notation for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride?
The canonical SMILES for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride is COc1ccc(Cc2nnc(N(C)Cc3ccccn3)c3ccc(C#N)c(N)c23)cc1Cl.Cl.Cl.
What is the InChIKey of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride?
The InChIKey is WTAJCUVEYZUPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O.2ClH/c1-31(14-17-5-3-4-10-28-17)24-18-8-7-16(13-26)23(27)22(18)20(29-30-24)12-15-6-9-21(32-2)19(25)11-15;;/h3-11H,12,14,27H2,1-2H3;2*1H.
What are the key properties of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride?
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride has a molecular weight of 517.85 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride is sourced from PubChem (CID 162326290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).