2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

C22H20N6O — CID 109318438

IUPAC2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Nc2nccc(C(=O)Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C22H20N6O/c23-15-16-3-5-18(6-4-16)26-22-24-12-11-20(27-22)21(29)25-17-7-9-19(10-8-17)28-13-1-2-14-28/h3-12H,1-2,13-14H2,(H,25,29)(H,24,26,27)
InChIKeyFWHTWZQPQUYYBB-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109318438) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109318438
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Nc2nccc(C(=O)Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C22H20N6O/c23-15-16-3-5-18(6-4-16)26-22-24-12-11-20(27-22)21(29)25-17-7-9-19(10-8-17)28-13-1-2-14-28/h3-12H,1-2,13-14H2,(H,25,29)(H,24,26,27)
InChIKeyFWHTWZQPQUYYBB-UHFFFAOYSA-N
XLogP3.94
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.94
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

2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
N-(4-cyanophenyl)-2-(3,5-dichloroanilino)pyrimidine-4-carboxamide
CID 109318737
5-(azepan-1-yl)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109196949
N-(4-cyanophenyl)-2-(4-piperidin-1-ylanilino)pyridine-4-carboxamide
CID 109178749
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 55856932
2-(4-cyanoanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318827
N-cyclohexyl-2-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109298915
N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109314943
2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109314728
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
2-anilino-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109313461

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (CID 109318438) is 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is N#Cc1ccc(Nc2nccc(C(=O)Nc3ccc(N4CCCC4)cc3)n2)cc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is FWHTWZQPQUYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-15-16-3-5-18(6-4-16)26-22-24-12-11-20(27-22)21(29)25-17-7-9-19(10-8-17)28-13-1-2-14-28/h3-12H,1-2,13-14H2,(H,25,29)(H,24,26,27).
What are the key properties of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).