58809650 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 61 62 63 64 65 66 67 68 69 70 8 8 7 7 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 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 15 26 35 10 11 14 12 13 15 15 22 46 16 17 16 19 17 20 49 23 30 31 12 36 37 13 38 39 40 41 42 43 16 44 45 18 19 24 25 21 47 48 23 50 51 26 29 52 53 27 54 28 55 32 28 56 57 33 58 59 60 61 62 63 64 34 65 34 66 67 68 69 70 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 61 62 63 64 65 66 67 68 69 70 9.8622 10.7282 7.2641 8.9962 10.7282 5.5321 4.666 4.666 6.3981 8.1301 7.2641 8.9962 8.1301 6.3981 9.8622 5.5321 4.666 3.8 3.8 5.5321 5.5321 11.5942 6.3981 2.9061 2.9061 11.5942 2 2 12.4603 7.2641 5.5321 12.4603 13.3263 13.3263 10.7282 8.5287 7.7316 6.6535 7.0521 9.6067 9.2082 7.7316 8.5287 6.7966 5.9996 10.7282 6.1426 5.7441 4.1291 4.9215 5.32 7.0087 6.6101 2.9132 2.9132 1.4643 1.4643 12.4603 6.9541 7.801 7.5741 5.2221 4.9951 5.8421 12.4603 13.8632 13.8632 10.1082 10.7282 11.3482 0.2327 -0.2673 2.7327 1.7327 1.7327 1.7327 3.2327 0.2327 -2.7673 3.2327 1.7327 2.7327 1.2327 3.2327 1.2327 2.7327 1.2327 1.7327 2.7327 -0.2673 -1.2673 1.2327 -1.7673 1.198 3.2673 0.2327 1.7118 2.7535 1.7327 -3.2673 -3.2673 -0.2673 1.2327 0.2327 -1.2673 3.7076 3.7076 1.8403 1.1501 2.625 3.3153 0.7577 0.7577 3.7076 3.7076 2.3527 -0.375 0.3153 -0.0773 -1.1597 -1.8499 -1.875 -1.1847 0.578 3.8873 1.3998 3.0656 2.3527 -3.8043 -3.5773 -2.7304 -2.7304 -3.5773 -3.8043 -0.8873 1.5427 -0.0773 -1.2673 -1.8873 -1.2673 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 18 18 19 22 22 24 25 26 27 29 32 33 16 17 16 19 18 19 24 25 26 29 27 28 32 28 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A803266274008288292122A00998A03F6C988E6EA2C4F9DB9534286CD613D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3-(dimethylamino)propylamino]-2-quinazolinyl]methyl]-N-(2-methoxyphenyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-<I>N</I>-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H35N7O2/c1-31(2)14-8-13-27-25-20-9-4-5-10-21(20)28-24(30-25)19-32-15-17-33(18-16-32)26(34)29-22-11-6-7-12-23(22)35-3/h4-7,9-12H,8,13-19H2,1-3H3,(H,29,34)(H,27,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JMKIVBOISBTLBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.28522338 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H35N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.28522338 35 0 0 0 0 0 0 0 1 -1