1-(3-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

HCID 71474336

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Basic information

Standard SMILES: C=CC(=O)N1C2CCC1CC(CNc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)C2
InChIKey: WBSFOTJZBFRNDN-UHFFFAOYSA-N
Molecular formula: C27H29N5O2
Average molar mass: 455.6 g/mol
Monoisotopic mass: 455.23212518

Names & identifiers

Preferred name: 1-(3-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
IUPAC: 1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

Names & synonyms

1-(3-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-oneCHEMBL5969338SCHEMBL14165243WBSFOTJZBFRNDN-UHFFFAOYSA-NBDBM291637US9580449, Example A48

Database identifiers

PubChem CID: 71474336
ChEMBL: CHEMBL5969338

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 93.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 34
Formal charge: 0
Complexity: 677

Related reactions

1 records

New reaction record

HRID 1522149As productuspto-grants-2015_07

Compound notes

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