4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile

C25H25N5 — CID 167185315

IUPAC4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
SMILES[H]/N=C/c1nc(-c2ccc(C)cc2)c(-c2ccc(C#N)cc2)cc1NC1CCNCC1
InChIInChI=1S/C25H25N5/c1-17-2-6-20(7-3-17)25-22(19-8-4-18(15-26)5-9-19)14-23(24(16-27)30-25)29-21-10-12-28-13-11-21/h2-9,14,16,21,27-29H,10-13H2,1H3/b27-16+
InChIKeyCEXRMEVEAPPVJG-JVWAILMASA-N
MW395.51 g/mol
LogP4.76
Rot. Bonds5

About 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile

4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile (PubChem CID 167185315) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
PubChem CID167185315
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
SMILES[H]/N=C/c1nc(-c2ccc(C)cc2)c(-c2ccc(C#N)cc2)cc1NC1CCNCC1
InChIInChI=1S/C25H25N5/c1-17-2-6-20(7-3-17)25-22(19-8-4-18(15-26)5-9-19)14-23(24(16-27)30-25)29-21-10-12-28-13-11-21/h2-9,14,16,21,27-29H,10-13H2,1H3/b27-16+
InChIKeyCEXRMEVEAPPVJG-JVWAILMASA-N
XLogP4.76
TPSA84.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 147805770
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile
CID 145029357
2-methyl-6-(piperidin-4-ylamino)pyridine-4-carbonitrile
CID 114769931
2-(azepan-4-ylamino)-4-methylbenzonitrile
CID 107173825
2-(cyclopropylamino)-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 82122216
2-methanimidoyl-1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-diamine
CID 143308595
N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide
CID 131745299
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
CID 62381178
2-methyl-5-(4-methylphenyl)-N-piperidin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 28851890
4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
CID 149410243

Frequently Asked Questions

What is the IUPAC name of 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile (CID 167185315) is 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile is [H]/N=C/c1nc(-c2ccc(C)cc2)c(-c2ccc(C#N)cc2)cc1NC1CCNCC1.
What is the InChIKey of 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile?
The InChIKey is CEXRMEVEAPPVJG-JVWAILMASA-N. The full InChI is InChI=1S/C25H25N5/c1-17-2-6-20(7-3-17)25-22(19-8-4-18(15-26)5-9-19)14-23(24(16-27)30-25)29-21-10-12-28-13-11-21/h2-9,14,16,21,27-29H,10-13H2,1H3/b27-16+.
What are the key properties of 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile?
4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile has a molecular weight of 395.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 167185315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).