N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide

C23H22N6O — CID 109359625

IUPACN-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)cc1
InChIInChI=1S/C23H22N6O/c24-15-17-4-6-19(7-5-17)28-23(30)21-14-22(26-16-25-21)27-18-8-10-20(11-9-18)29-12-2-1-3-13-29/h4-11,14,16H,1-3,12-13H2,(H,28,30)(H,25,26,27)
InChIKeyCAZIPJUQQGTWAH-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.33
Rot. Bonds5

About N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide

N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109359625) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID109359625
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)cc1
InChIInChI=1S/C23H22N6O/c24-15-17-4-6-19(7-5-17)28-23(30)21-14-22(26-16-25-21)27-18-8-10-20(11-9-18)29-12-2-1-3-13-29/h4-11,14,16H,1-3,12-13H2,(H,28,30)(H,25,26,27)
InChIKeyCAZIPJUQQGTWAH-UHFFFAOYSA-N
XLogP4.33
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759
N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109355856
N-(4-cyanophenyl)-2-(4-piperidin-1-ylanilino)pyridine-4-carboxamide
CID 109178749
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109355588
N-(4-bromophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358687
N-(4-cyanophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357985
N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356982
5-(azepan-1-yl)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109196949
N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356172
N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109359568
N-(2-methylphenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356024
6-(4-cyanoanilino)-N-(3,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357075

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide (CID 109359625) is N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is CAZIPJUQQGTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-15-17-4-6-19(7-5-17)28-23(30)21-14-22(26-16-25-21)27-18-8-10-20(11-9-18)29-12-2-1-3-13-29/h4-11,14,16H,1-3,12-13H2,(H,28,30)(H,25,26,27).
What are the key properties of N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide?
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109359625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).