3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile

C22H22N8 — CID 174111712

IUPAC3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
SMILESCC(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1
InChIInChI=1S/C22H22N8/c1-14(2)18-8-4-7-17(27-18)12-26-13-21(30-25)20-10-19(28-22(24)29-20)16-6-3-5-15(9-16)11-23/h3-10,13-14H,12,25H2,1-2H3,(H2,24,28,29)/b26-13+,30-21?
InChIKeySKDLQCZUIMEBEV-MCRTXMQXSA-N
MW398.47 g/mol
LogP3.05
Rot. Bonds6

About 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile

3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile (PubChem CID 174111712) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
PubChem CID174111712
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
SMILESCC(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1
InChIInChI=1S/C22H22N8/c1-14(2)18-8-4-7-17(27-18)12-26-13-21(30-25)20-10-19(28-22(24)29-20)16-6-3-5-15(9-16)11-23/h3-10,13-14H,12,25H2,1-2H3,(H2,24,28,29)/b26-13+,30-21?
InChIKeySKDLQCZUIMEBEV-MCRTXMQXSA-N
XLogP3.05
TPSA139.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid
CID 156666527
1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid
CID 156666576
3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 162455457
2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid
CID 174111496
1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 174111727
4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
CID 157055805
N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 174112123
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 174111618
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 159918553
2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid
CID 157378202
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 159522355

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile (CID 174111712) is 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile is CC(C)c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1.
What is the InChIKey of 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is SKDLQCZUIMEBEV-MCRTXMQXSA-N. The full InChI is InChI=1S/C22H22N8/c1-14(2)18-8-4-7-17(27-18)12-26-13-21(30-25)20-10-19(28-22(24)29-20)16-6-3-5-15(9-16)11-23/h3-10,13-14H,12,25H2,1-2H3,(H2,24,28,29)/b26-13+,30-21?.
What are the key properties of 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 174111712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).