Structural Complex
Chemical ID: A1EX4
IUPAC Name: 6-[4-[[4-azanyl-1-[7-[bis(fluoranyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]phenyl]-2,3-dihydroisoindol-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NCc2ccc(-c3ccc(CC4CCN(c5ncnc6[nH]ccc56)CC4)cc3)cc21
InChI: InChI=1S/C26H25N5O/c32-26-23-14-20(5-6-21(23)15-28-26)19-3-1-17(2-4-19)13-18-8-11-31(12-9-18)25-22-7-10-27-24(22)29-16-30-25/h1-7,10,14,16,18H,8-9,11-13,15H2,(H,28,32)(H,27,29,30)
InChI Key: OLMDGROWIGFVKP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H26 F2 N6 O
Molecular weight: 488.532
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 6-[4-[[4-azanyl-1-[7-[bis(fluoranyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]phenyl]-2,3-dihydroisoindol-1-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H26F2N6O/c28-26(29)35-10-7-21-23(32-16-33-24(21)35)34-11-8-27(30,9-12-34)14-17-1-3-18(4-2-17)19-5-6-20-15-31-25(36)22(20)13-19/h1-7,10,13,16,26H,8-9,11-12,14-15,30H2,(H,31,36)
InChIKey InChI 1.06 HQSVELHDBFWNEK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 NC1(CCN(CC1)c2ncnc3n(ccc23)C(F)F)Cc4ccc(cc4)c5ccc6CNC(=O)c6c5
SMILES CACTVS 3.385 NC1(CCN(CC1)c2ncnc3n(ccc23)C(F)F)Cc4ccc(cc4)c5ccc6CNC(=O)c6c5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2(CCN(CC2)c3c4ccn(c4ncn3)C(F)F)N)c5ccc6c(c5)C(=O)NC6
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2(CCN(CC2)c3c4ccn(c4ncn3)C(F)F)N)c5ccc6c(c5)C(=O)NC6
Feedback Form
Name
Email
Institute
Feedback