N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide

C23H24N6O3S — CID 25061682

IUPACN-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H24N6O3S/c1-33(30,31)29(13-11-24)21-6-2-18(3-7-21)22-10-12-25-23(27-22)26-19-4-8-20(9-5-19)28-14-16-32-17-15-28/h2-10,12H,13-17H2,1H3,(H,25,26,27)
InChIKeyYABPIKWVPZXBHT-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.01
Rot. Bonds7

About N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide

N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 25061682) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID25061682
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC NameN-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H24N6O3S/c1-33(30,31)29(13-11-24)21-6-2-18(3-7-21)22-10-12-25-23(27-22)26-19-4-8-20(9-5-19)28-14-16-32-17-15-28/h2-10,12H,13-17H2,1H3,(H,25,26,27)
InChIKeyYABPIKWVPZXBHT-UHFFFAOYSA-N
XLogP3.01
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide 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

N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 118555520
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide (CID 25061682) is N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)N(CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is YABPIKWVPZXBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-33(30,31)29(13-11-24)21-6-2-18(3-7-21)22-10-12-25-23(27-22)26-19-4-8-20(9-5-19)28-14-16-32-17-15-28/h2-10,12H,13-17H2,1H3,(H,25,26,27).
What are the key properties of N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 464.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 25061682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).