Structural Complex
Chemical ID: A1MBY
IUPAC Name: ~{N}-[(1~{S})-2-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]carbonylamino]-1-phenyl-ethyl]-2-(methylamino)quinazoline-7-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC[C@@H](NC(=O)c1ccc2cncnc2c1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChI: InChI=1S/C30H24N4O2/c35-29(24-13-11-22(12-14-24)21-7-3-1-4-8-21)32-19-28(23-9-5-2-6-10-23)34-30(36)25-15-16-26-18-31-20-33-27(26)17-25/h1-18,20,28H,19H2,(H,32,35)(H,34,36)/t28-/m1/s1
InChI Key: QRCUHWMTCMMDOH-MUUNZHRXSA-N
Physiochemical Descriptor:
Formula: C34 H34 N6 O2
Molecular weight: 558.673
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]carbonylamino]-1-phenyl-ethyl]-2-(methylamino)quinazoline-7-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H34N6O2/c1-35-34-37-20-27-18-17-26(19-30(27)39-34)33(42)38-31(24-9-5-4-6-10-24)21-36-32(41)25-15-13-23(14-16-25)29-12-8-7-11-28(29)22-40(2)3/h4-20,31H,21-22H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/t31-/m1/s1
InChIKey InChI 1.06 UGWOGZPKIVTRBZ-WJOKGBTCSA-N
SMILES_CANONICAL CACTVS 3.385 CNc1ncc2ccc(cc2n1)C(=O)N[C@H](CNC(=O)c3ccc(cc3)c4ccccc4CN(C)C)c5ccccc5
SMILES CACTVS 3.385 CNc1ncc2ccc(cc2n1)C(=O)N[CH](CNC(=O)c3ccc(cc3)c4ccccc4CN(C)C)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CNc1ncc2ccc(cc2n1)C(=O)N[C@H](CNC(=O)c3ccc(cc3)c4ccccc4CN(C)C)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CNc1ncc2ccc(cc2n1)C(=O)NC(CNC(=O)c3ccc(cc3)c4ccccc4CN(C)C)c5ccccc5
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