2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile

C22H22N6 — CID 112866933

IUPAC2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(Nc2ccc(N3CCCCC3)cc2)ncn1
InChIInChI=1S/C22H22N6/c23-15-17-6-2-3-7-20(17)27-22-14-21(24-16-25-22)26-18-8-10-19(11-9-18)28-12-4-1-5-13-28/h2-3,6-11,14,16H,1,4-5,12-13H2,(H2,24,25,26,27)
InChIKeyHPDGKWLXXGRWHV-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.83
Rot. Bonds5

About 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile

2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112866933) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112866933
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(Nc2ccc(N3CCCCC3)cc2)ncn1
InChIInChI=1S/C22H22N6/c23-15-17-6-2-3-7-20(17)27-22-14-21(24-16-25-22)26-18-8-10-19(11-9-18)28-12-4-1-5-13-28/h2-3,6-11,14,16H,1,4-5,12-13H2,(H2,24,25,26,27)
InChIKeyHPDGKWLXXGRWHV-UHFFFAOYSA-N
XLogP4.83
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]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

6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112866920
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112861244
2-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112857711
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
N-(2-methylphenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356024
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112866933) is 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(Nc2ccc(N3CCCCC3)cc2)ncn1.
What is the InChIKey of 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HPDGKWLXXGRWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c23-15-17-6-2-3-7-20(17)27-22-14-21(24-16-25-22)26-18-8-10-19(11-9-18)28-12-4-1-5-13-28/h2-3,6-11,14,16H,1,4-5,12-13H2,(H2,24,25,26,27).
What are the key properties of 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112866933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).