Structural Complex
Chemical ID: A1JUO
IUPAC Name: 2-[4-(dimethylamino)piperidin-1-yl]-7-ethoxy-~{N}-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4ccccc34)CC2)cc1
InChI: InChI=1S/C25H31N5/c1-3-9-20(10-4-1)19-29-17-13-21(14-18-29)26-24-22-11-5-6-12-23(22)27-25(28-24)30-15-7-2-8-16-30/h1,3-6,9-12,21H,2,7-8,13-19H2,(H,26,27,28)
InChI Key: PKBAQCQADFSFPI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H40 N6 O
Molecular weight: 488.668
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[4-(dimethylamino)piperidin-1-yl]-7-ethoxy-~{N}-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H40N6O/c1-4-36-25-10-11-26-27(20-25)31-29(35-18-14-24(15-19-35)33(2)3)32-28(26)30-23-12-16-34(17-13-23)21-22-8-6-5-7-9-22/h5-11,20,23-24H,4,12-19,21H2,1-3H3,(H,30,31,32)
InChIKey InChI 1.06 BLZZXOLBHVKAIJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)nc(nc2c1)N5CCC(CC5)N(C)C
SMILES CACTVS 3.385 CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)nc(nc2c1)N5CCC(CC5)N(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCOc1ccc2c(c1)nc(nc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc2c(c1)nc(nc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)N(C)C
Chemical Database Mapping
Database Reference ID
PubChem 178273430
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