O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate

C25H23FN6O3S — CID 91124452

IUPACO-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=S)OCF)c3)n2)cc1
InChIInChI=1S/C25H23FN6O3S/c26-16-35-24(36)20-15-19(5-6-22(20)32-11-13-34-14-12-32)30-25-29-9-7-21(31-25)17-1-3-18(4-2-17)23(33)28-10-8-27/h1-7,9,15H,10-14,16H2,(H,28,33)(H,29,30,31)
InChIKeyIDILCXRRCZOGIF-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.60
Rot. Bonds8

About O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate

O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate (PubChem CID 91124452) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate.

Molecular Properties

Compound NameO-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
PubChem CID91124452
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC NameO-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=S)OCF)c3)n2)cc1
InChIInChI=1S/C25H23FN6O3S/c26-16-35-24(36)20-15-19(5-6-22(20)32-11-13-34-14-12-32)30-25-29-9-7-21(31-25)17-1-3-18(4-2-17)23(33)28-10-8-27/h1-7,9,15H,10-14,16H2,(H,28,33)(H,29,30,31)
InChIKeyIDILCXRRCZOGIF-UHFFFAOYSA-N
XLogP3.60
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate
CID 143771170
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide
CID 145473426
N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
CID 178034834
N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
CID 70864316

Frequently Asked Questions

What is the IUPAC name of O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate?
The IUPAC name of O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate (CID 91124452) is O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate.
What is the SMILES notation for O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate?
The canonical SMILES for O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=S)OCF)c3)n2)cc1.
What is the InChIKey of O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate?
The InChIKey is IDILCXRRCZOGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c26-16-35-24(36)20-15-19(5-6-22(20)32-11-13-34-14-12-32)30-25-29-9-7-21(31-25)17-1-3-18(4-2-17)23(33)28-10-8-27/h1-7,9,15H,10-14,16H2,(H,28,33)(H,29,30,31).
What are the key properties of O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate?
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate has a molecular weight of 506.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate is sourced from PubChem (CID 91124452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).