3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide

C23H22N6O — CID 164586810

IUPAC3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide
SMILES[H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1cnc(C)nc1
InChIInChI=1S/C23H22N6O/c1-14(2)22-17(11-25)5-4-6-20(22)23(30)29-18-8-7-16(10-24)21(9-18)28-19-12-26-15(3)27-13-19/h4-10,12-14,24,28H,1-3H3,(H,29,30)/b24-10+
InChIKeyJEMDQPCTJWXGMC-YSURURNPSA-N
MW398.47 g/mol
LogP4.77
Rot. Bonds6

About 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide

3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide (PubChem CID 164586810) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide
PubChem CID164586810
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide
SMILES[H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1cnc(C)nc1
InChIInChI=1S/C23H22N6O/c1-14(2)22-17(11-25)5-4-6-20(22)23(30)29-18-8-7-16(10-24)21(9-18)28-19-12-26-15(3)27-13-19/h4-10,12-14,24,28H,1-3H3,(H,29,30)/b24-10+
InChIKeyJEMDQPCTJWXGMC-YSURURNPSA-N
XLogP4.77
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
CID 164586786
3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide
CID 164586792
3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
CID 164587401
3-cyano-2-propan-2-yl-N-(1-pyridazin-4-ylindazol-6-yl)benzamide
CID 164587334
3-cyano-2-propan-2-yl-N-[1-[(1R,2S)-2-pyridin-4-ylcyclopropyl]indazol-6-yl]benzamide;3-cyano-2-propan-2-yl-N-[1-[(1S,2R)-2-pyridin-4-ylcyclopropyl]indazol-6-yl]benzamide;molecular hydrogen
CID 164587215
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200498
N-(3-acetamidophenyl)-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109200420
3-cyano-N-[1-(2-morpholin-4-yl-4-pyridinyl)indazol-6-yl]-2-propan-2-ylbenzamide
CID 164586856
3-[(5-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 166832939
N-(4-amino-3-fluoro-5-methanimidoylphenyl)-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482666
6-(2-cyanoanilino)-N-(3,4-dimethylphenyl)pyridazine-3-carboxamide
CID 109127698
4-(2-cyanoanilino)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109219127

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide?
The IUPAC name of 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide (CID 164586810) is 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide.
What is the SMILES notation for 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide?
The canonical SMILES for 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide is [H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1cnc(C)nc1.
What is the InChIKey of 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide?
The InChIKey is JEMDQPCTJWXGMC-YSURURNPSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14(2)22-17(11-25)5-4-6-20(22)23(30)29-18-8-7-16(10-24)21(9-18)28-19-12-26-15(3)27-13-19/h4-10,12-14,24,28H,1-3H3,(H,29,30)/b24-10+.
What are the key properties of 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide?
3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide has a molecular weight of 398.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide is sourced from PubChem (CID 164586810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).