4VG

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one


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Chemical Component Summary

Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
Identifiers2-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
FormulaC25 H28 Cl N5 O3
Molecular Weight481.975
TypeNON-POLYMER
Isomeric SMILESc1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5
InChIInChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1
InChIKeyKQDDJNKQTVYZHY-HSZRJFAPSA-N

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count66
Aromatic Bond Count17

Related Resource References

Resource NameReference
Pharos CHEMBL3608588
PubChem 91864561
ChEMBL CHEMBL3608588