Basic information
- CAS
1312603-77-2- Standard SMILES
O=C1CCCN1CCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2- InChIKey
HWPAUBMGDYJWHS-OWOJBTEDSA-N- Molecular formula
- C28H30N4O4
- Average molar mass
- 486.6 g/mol
- Monoisotopic mass
- 486.22670545
Names & identifiers
- Preferred name
- Pacritinib metabolite M1
- IUPAC
- 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-one
Names & synonyms
Pacritinib metabolite M19J4QL2SP4UUNII-9J4QL2SP4U1312603-77-2(E)-1-(2-(6,11-Dioxa-3-aza-2(4,2)-pyrimidina-1,4(1,3)-dibenzenacyclododecaphan-8-en-44-yloxy)ethyl)pyrrolidin-2-one2-Pyrrolidinone, 1-(2-(14,19-dioxa-5,7,27-triazatetracyclo(19.3.1.12,6.18,12)heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaen-11-yloxy)ethyl)-, (16E)-CHEMBL21813322-Pyrrolidinone, 1-[2-[14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaen-11-yloxy]ethyl]-, (16E)-Pacritinib Impurity 4BDBM50400310
Database identifiers
- CAS
1312603-77-2- PubChem CID
- 53363151
- ChEMBL
CHEMBL2181332- UNII
- 9J4QL2SP4U
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 85.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 722
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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