N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide

C23H22N6O2S — CID 25061684

IUPACN-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(N(C3=CCC(=S)C=C3)N3CCOCC3)n2)cc1
InChIInChI=1S/C23H22N6O2S/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(27-21)29(28-13-15-31-16-14-28)19-5-7-20(32)8-6-19/h1-7,9,11H,8,12-16H2,(H,25,30)
InChIKeyRMIKTPKXEVECAD-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.66
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide (PubChem CID 25061684) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide
PubChem CID25061684
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(N(C3=CCC(=S)C=C3)N3CCOCC3)n2)cc1
InChIInChI=1S/C23H22N6O2S/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(27-21)29(28-13-15-31-16-14-28)19-5-7-20(32)8-6-19/h1-7,9,11H,8,12-16H2,(H,25,30)
InChIKeyRMIKTPKXEVECAD-UHFFFAOYSA-N
XLogP2.66
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate
CID 143771170
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
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-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154940246
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161042633

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide (CID 25061684) is N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(N(C3=CCC(=S)C=C3)N3CCOCC3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide?
The InChIKey is RMIKTPKXEVECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(27-21)29(28-13-15-31-16-14-28)19-5-7-20(32)8-6-19/h1-7,9,11H,8,12-16H2,(H,25,30).
What are the key properties of N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide has a molecular weight of 446.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).