N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C24H24N6O2 — CID 90875242

IUPACN-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CCCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O2/c25-11-1-12-26-23(31)19-4-2-18(3-5-19)22-10-13-27-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30/h2-10,13H,1,12,14-17H2,(H,26,31)(H,27,28,29)
InChIKeyCCJRAVQSDKMLOQ-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.37
Rot. Bonds7

About N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 90875242) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID90875242
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CCCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O2/c25-11-1-12-26-23(31)19-4-2-18(3-5-19)22-10-13-27-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30/h2-10,13H,1,12,14-17H2,(H,26,31)(H,27,28,29)
InChIKeyCCJRAVQSDKMLOQ-UHFFFAOYSA-N
XLogP3.37
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide 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

2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
CID 70864316
4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride
CID 159314126

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 90875242) is N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is N#CCCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is CCJRAVQSDKMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c25-11-1-12-26-23(31)19-4-2-18(3-5-19)22-10-13-27-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30/h2-10,13H,1,12,14-17H2,(H,26,31)(H,27,28,29).
What are the key properties of N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 428.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 90875242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).