2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide

C22H20N6O — CID 109270322

IUPAC2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(Nc2ncc(C(=O)Nc3ccc(N4CCCC4)cc3)cn2)cc1
InChIInChI=1S/C22H20N6O/c23-13-16-3-5-19(6-4-16)27-22-24-14-17(15-25-22)21(29)26-18-7-9-20(10-8-18)28-11-1-2-12-28/h3-10,14-15H,1-2,11-12H2,(H,26,29)(H,24,25,27)
InChIKeyZIOUYHVNQOIGNF-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide

2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109270322) 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-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109270322
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(Nc2ncc(C(=O)Nc3ccc(N4CCCC4)cc3)cn2)cc1
InChIInChI=1S/C22H20N6O/c23-13-16-3-5-19(6-4-16)27-22-24-14-17(15-25-22)21(29)26-18-7-9-20(10-8-18)28-11-1-2-12-28/h3-10,14-15H,1-2,11-12H2,(H,26,29)(H,24,25,27)
InChIKeyZIOUYHVNQOIGNF-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-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
5-(4-cyanoanilino)-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 109246057
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109318438
N-(4-cyanophenyl)-2-(4-piperidin-1-ylanilino)pyridine-4-carboxamide
CID 109178749
5-(azepan-1-yl)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109196949
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270317
N-(4-cyanophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270050
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268626

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide (CID 109270322) is 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide is N#Cc1ccc(Nc2ncc(C(=O)Nc3ccc(N4CCCC4)cc3)cn2)cc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is ZIOUYHVNQOIGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-13-16-3-5-19(6-4-16)27-22-24-14-17(15-25-22)21(29)26-18-7-9-20(10-8-18)28-11-1-2-12-28/h3-10,14-15H,1-2,11-12H2,(H,26,29)(H,24,25,27).
What are the key properties of 2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-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-5-carboxamide is sourced from PubChem (CID 109270322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).