N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide

C24H22N6O2 — CID 72714990

IUPACN-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CC5(COC5)C4)cc3)n2)cc1
InChIInChI=1S/C24H22N6O2/c25-10-12-26-22(31)18-3-1-17(2-4-18)21-9-11-27-23(29-21)28-19-5-7-20(8-6-19)30-13-24(14-30)15-32-16-24/h1-9,11H,12-16H2,(H,26,31)(H,27,28,29)
InChIKeyCSSODFHBXVFUEP-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.98
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide (PubChem CID 72714990) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
PubChem CID72714990
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CC5(COC5)C4)cc3)n2)cc1
InChIInChI=1S/C24H22N6O2/c25-10-12-26-22(31)18-3-1-17(2-4-18)21-9-11-27-23(29-21)28-19-5-7-20(8-6-19)30-13-24(14-30)15-32-16-24/h1-9,11H,12-16H2,(H,26,31)(H,27,28,29)
InChIKeyCSSODFHBXVFUEP-UHFFFAOYSA-N
XLogP2.98
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
CID 25212544
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 123993601
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide (CID 72714990) is N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CC5(COC5)C4)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is CSSODFHBXVFUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c25-10-12-26-22(31)18-3-1-17(2-4-18)21-9-11-27-23(29-21)28-19-5-7-20(8-6-19)30-13-24(14-30)15-32-16-24/h1-9,11H,12-16H2,(H,26,31)(H,27,28,29).
What are the key properties of N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 72714990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).