56951852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 29 30 30 30 31 31 31 16 28 8 9 12 10 11 13 14 16 19 14 17 28 30 31 10 32 33 11 34 35 36 37 38 39 14 40 41 15 42 43 44 45 46 18 18 21 20 23 24 22 47 25 48 25 28 26 49 27 50 51 29 52 29 53 54 55 56 57 58 59 60 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7.2622 3.7359 8.9942 8.9942 8.1282 7.2622 2.8641 9.8602 8.1282 9.8602 8.1282 8.9942 8.9942 8.1282 9.8602 7.2622 6.3961 6.3961 8.9942 5.5022 5.5022 4.5961 8.9942 9.8602 4.5961 9.8602 10.7263 3.732 10.7263 2 2.8602 10.0723 10.4708 7.5176 7.9161 10.4708 10.0723 7.9161 7.5176 9.2063 9.6048 8.7822 8.3836 10.1702 10.3972 9.5502 5.5094 5.5094 8.4573 9.8602 4.0604 9.8602 11.2632 11.2632 1.6879 1.4643 2.3121 3.4802 2.8578 2.2402 -3.5 -3.5241 0.5 2.5 -2 -0.5 -2.0275 1 1 2 2 -0.5 3.5 -1 4 -2.5 -1 -2 -2.5 -2.5347 -0.4653 -2.0208 -3.5 -2 -0.9792 -4 -2.5 -2.5242 -3.5 -2.5308 -1.0275 0.4174 1.1077 1.1077 0.4174 1.8923 2.5826 2.5826 1.8923 -1.0826 -0.3923 4.0826 3.3923 3.4631 4.31 4.5369 -3.1546 0.1546 -3.81 -1.38 -0.6671 -4.62 -2.19 -3.81 -1.9951 -2.8429 -3.0666 -1.0251 -0.4075 -1.0299 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 16 17 17 18 19 19 20 21 22 23 24 26 27 14 16 14 17 18 18 21 20 23 24 22 25 25 26 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502000988011864C808603AC0DD91942188608600C8C9C7188B409E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxo-3-phenyl-quinazoline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethyl-1-piperazinyl)methyl]-N,N-dimethyl-4-oxo-3-phenyl-6-quinazolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethylpiperazin-1-yl)methyl]-<I>N</I>,<I>N</I>-dimethyl-4-oxo-3-phenylquinazoline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxo-3-phenylquinazoline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxidanylidene-3-phenyl-quinazoline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethylpiperazino)methyl]-4-keto-N,N-dimethyl-3-phenyl-quinazoline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H29N5O2/c1-4-27-12-14-28(15-13-27)17-22-25-21-11-10-18(23(30)26(2)3)16-20(21)24(31)29(22)19-8-6-5-7-9-19/h5-11,16H,4,12-15,17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBHPNMAKGAPRJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.23212518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H29N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(=O)N(C)C)C(=O)N2C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(=O)N(C)C)C(=O)N2C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.23212518 31 0 0 0 0 0 0 0 1 -1