3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile

C22H23N7 — CID 112968965

IUPAC3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC1CCN(c2ccc(Nc3cnnc(Nc4cccc(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-16-9-11-29(12-10-16)20-7-5-18(6-8-20)25-21-15-24-28-22(27-21)26-19-4-2-3-17(13-19)14-23/h2-8,13,15-16H,9-12H2,1H3,(H2,25,26,27,28)
InChIKeyBSFCZEKXYYZKBW-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.47
Rot. Bonds5

About 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile

3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112968965) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112968965
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC1CCN(c2ccc(Nc3cnnc(Nc4cccc(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-16-9-11-29(12-10-16)20-7-5-18(6-8-20)25-21-15-24-28-22(27-21)26-19-4-2-3-17(13-19)14-23/h2-8,13,15-16H,9-12H2,1H3,(H2,25,26,27,28)
InChIKeyBSFCZEKXYYZKBW-UHFFFAOYSA-N
XLogP4.47
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112931813
3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963438
3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968968
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112946298

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112968965) is 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is CC1CCN(c2ccc(Nc3cnnc(Nc4cccc(C#N)c4)n3)cc2)CC1.
What is the InChIKey of 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is BSFCZEKXYYZKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-16-9-11-29(12-10-16)20-7-5-18(6-8-20)25-21-15-24-28-22(27-21)26-19-4-2-3-17(13-19)14-23/h2-8,13,15-16H,9-12H2,1H3,(H2,25,26,27,28).
What are the key properties of 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 385.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112968965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).