[4-Amino-2-(1-[3-[3-hydroxy-1-(2-hydroxy-ethyl)-propylamino]-propane-1-sulfonyl]-piperidin-4-ylamino)-pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)-methanone

HCID 58777629

Basic information

Standard SMILES
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCNC(CCO)CCO)CC2)nc1N
InChIKey
SJTPYAGWOWGOBE-UHFFFAOYSA-N
Molecular formula
C25H36F2N6O6S
Average molar mass
586.7 g/mol
Monoisotopic mass
586.23851039

Names & identifiers

Preferred name
[4-Amino-2-(1-[3-[3-hydroxy-1-(2-hydroxy-ethyl)-propylamino]-propane-1-sulfonyl]-piperidin-4-ylamino)-pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)-methanone
IUPAC
[4-amino-2-[[1-[3-(1,5-dihydroxypentan-3-ylamino)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

Names & synonyms

SCHEMBL4355832SJTPYAGWOWGOBE-UHFFFAOYSA-N[4-Amino-2-(1-[3-[3-hydroxy-1-(2-hydroxy-ethyl)-propylamino]-propane-1-sulfonyl]-piperidin-4-ylamino)-pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)-methanone[4-Amino-2-(1-[3-[3-hydroxy-1-(2-hydroxy-ethyl)-propylamino]-propane-1sulfonyl]-piperidin-4-ylamino)-pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)-methanone

Database identifiers

PubChem CID
58777629

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
188 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
14
Rotatable bonds
15
Heavy atoms
40

Related reactions

3 records

Compound notes

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