Structural Complex
Chemical ID: A1JR8
IUPAC Name: 4-[4-[[(4~{a}~{S},7~{a}~{R})-1-methyl-3,4~{a},5,6,7,7~{a}-hexahydro-2~{H}-cyclopenta[b]pyrazin-4-yl]methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CN(c2ccc(CN3CCN[C@@H]4CCC[C@@H]43)cc2)CC2(CCN(c3ccncn3)CC2)N1
InChI: InChI=1S/C26H35N7O/c34-25-17-33(18-26(30-25)9-13-31(14-10-26)24-8-11-27-19-29-24)21-6-4-20(5-7-21)16-32-15-12-28-22-2-1-3-23(22)32/h4-8,11,19,22-23,28H,1-3,9-10,12-18H2,(H,30,34)/t22-,23+/m1/s1
InChI Key: MWPUCCVEMJSKDC-PKTZIBPZSA-N
Physiochemical Descriptor:
Formula: C28 H38 F2 N8 O
Molecular weight: 540.651
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[4-[[(4~{a}~{S},7~{a}~{R})-1-methyl-3,4~{a},5,6,7,7~{a}-hexahydro-2~{H}-cyclopenta[b]pyrazin-4-yl]methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H38F2N8O/c1-31-25-14-26(33-18-32-25)36-8-6-28(7-9-36)17-38(16-27(39)34-28)24-13-20(29)19(12-21(24)30)15-37-11-10-35(2)22-4-3-5-23(22)37/h12-14,18,22-23H,3-11,15-17H2,1-2H3,(H,34,39)(H,31,32,33)/t22-,23+/m1/s1
InChIKey InChI 1.06 WVFHYMUPINBCOF-PKTZIBPZSA-N
SMILES_CANONICAL CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(F)c(CN5CCN(C)[C@@H]6CCC[C@H]56)cc4F
SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(F)c(CN5CCN(C)[CH]6CCC[CH]56)cc4F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(c(cc4F)CN5CCN([C@H]6[C@@H]5CCC6)C)F
SMILES OpenEye OEToolkits 2.0.7 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(c(cc4F)CN5CCN(C6C5CCC6)C)F
Feedback Form
Name
Email
Institute
Feedback