cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate

C28H28N6O4 — CID 87601400

IUPACcyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)OC4CCC4)c3)n2)cc1
InChIInChI=1S/C28H28N6O4/c29-11-13-30-26(35)20-6-4-19(5-7-20)24-10-12-31-28(33-24)32-21-8-9-25(34-14-16-37-17-15-34)23(18-21)27(36)38-22-2-1-3-22/h4-10,12,18,22H,1-3,13-17H2,(H,30,35)(H,31,32,33)
InChIKeyKAKNASGUQTVOQL-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.69
Rot. Bonds8

About cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate

cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 87601400) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namecyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
PubChem CID87601400
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Namecyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)OC4CCC4)c3)n2)cc1
InChIInChI=1S/C28H28N6O4/c29-11-13-30-26(35)20-6-4-19(5-7-20)24-10-12-31-28(33-24)32-21-8-9-25(34-14-16-37-17-15-34)23(18-21)27(36)38-22-2-1-3-22/h4-10,12,18,22H,1-3,13-17H2,(H,30,35)(H,31,32,33)
InChIKeyKAKNASGUQTVOQL-UHFFFAOYSA-N
XLogP3.69
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.69
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'}

Analyze cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
CID 87638303
CID 87638303
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 25215249
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-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
CID 25212544
5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide
CID 145473426

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (CID 87601400) is cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)OC4CCC4)c3)n2)cc1.
What is the InChIKey of cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is KAKNASGUQTVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c29-11-13-30-26(35)20-6-4-19(5-7-20)24-10-12-31-28(33-24)32-21-8-9-25(34-14-16-37-17-15-34)23(18-21)27(36)38-22-2-1-3-22/h4-10,12,18,22H,1-3,13-17H2,(H,30,35)(H,31,32,33).
What are the key properties of cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 512.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 87601400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).