N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide

C23H19FN6O3 — CID 178034834

IUPACN-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
SMILESN#CNC(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)n2)cc1
InChIInChI=1S/C23H19FN6O3/c24-19-13-17(5-6-18(19)22(32)30-9-11-33-12-10-30)28-23-26-8-7-20(29-23)15-1-3-16(4-2-15)21(31)27-14-25/h1-8,13H,9-12H2,(H,27,31)(H,26,28,29)
InChIKeyUDQNUHYVQZBTNG-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.71
Rot. Bonds5

About N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide

N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide (PubChem CID 178034834) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
PubChem CID178034834
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC NameN-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
SMILESN#CNC(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)n2)cc1
InChIInChI=1S/C23H19FN6O3/c24-19-13-17(5-6-18(19)22(32)30-9-11-33-12-10-30)28-23-26-8-7-20(29-23)15-1-3-16(4-2-15)21(31)27-14-25/h1-8,13H,9-12H2,(H,27,31)(H,26,28,29)
InChIKeyUDQNUHYVQZBTNG-UHFFFAOYSA-N
XLogP2.71
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide
CID 178034871
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
morpholin-4-yl-[4-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 117078709
N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 58716601
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
[5-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59468484

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide (CID 178034834) is N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide is N#CNC(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)n2)cc1.
What is the InChIKey of N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is UDQNUHYVQZBTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c24-19-13-17(5-6-18(19)22(32)30-9-11-33-12-10-30)28-23-26-8-7-20(29-23)15-1-3-16(4-2-15)21(31)27-14-25/h1-8,13H,9-12H2,(H,27,31)(H,26,28,29).
What are the key properties of N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide?
N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 446.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 178034834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).