409805 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 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 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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 19 20 21 21 22 22 22 23 24 25 25 26 27 28 28 28 29 29 30 31 31 31 11 12 13 10 17 46 17 18 17 19 18 21 54 24 30 26 65 66 9 10 32 33 11 34 35 14 36 37 38 15 39 40 16 41 42 43 44 45 47 48 49 50 51 52 20 20 28 53 23 25 23 24 26 55 27 27 56 29 57 58 59 60 30 61 31 62 63 64 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 10 2 8 14 36 3 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 3.732 6.3301 7.1962 5.4641 8.0622 11.5542 11.5426 5.4641 4.5981 5.4641 4.5981 3.732 2.866 4.5981 2.866 2 6.3301 7.1962 5.4641 6.3301 8.9282 10.6603 9.7942 10.6603 8.9282 11.5542 9.7942 4.5981 12.4603 12.4603 13.3244 5.6762 6.0747 4.386 3.9875 5.4641 4.8101 5.2087 3.9441 4.3426 3.2646 2.4675 4.9081 4.0611 4.2881 6.8671 2.556 2.3291 3.176 1.69 1.4631 2.31 6.3301 8.0622 9.7942 8.3913 9.7942 4.9081 4.0611 4.2881 12.996 13.0123 13.8601 13.6364 12.0759 11.0021 -3.1754 0.3246 1.8246 1.8246 3.3246 1.29 4.3592 -1.1754 -1.6754 -0.1754 -2.6754 -4.1754 -2.6754 0.3246 -4.6754 -3.1754 1.3246 2.8246 2.8246 3.3246 2.8246 2.8246 3.3246 1.8246 1.8246 3.3593 1.3246 3.3246 2.8454 1.8038 1.3005 -1.758 -1.0677 -1.0928 -1.783 0.4446 -3.258 -2.5677 -4.758 -4.0677 -2.2004 -2.2004 0.8615 0.6346 -0.2123 0.0146 -4.1385 -4.9854 -5.2123 -2.6385 -3.4854 -3.7123 3.9446 3.9446 3.9446 1.5146 0.7046 3.8615 3.6346 2.7877 3.1575 0.7647 0.9884 1.8362 4.6754 4.663 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 10 18 19 21 21 22 22 22 24 25 26 29 17 18 17 19 24 30 14 20 20 23 25 23 24 26 27 27 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 514 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B80000000000000000000000000000000000000003C5880000000000000B1FC00001C00100000000C28C11E0433F0F7C81000A003266264008280292102A00998A03864988828E2C0D9D1842408689002C8C8271080800E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N6-[2-[[4-(diethylamino)-1-methyl-butyl]amino]-6-methyl-pyrimidin-4-yl]-2-methyl-quinoline-4,6-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-<I>N</I>-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-pyrimidin-4-yl]-2-methyl-quinoline-4,6-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(4-amino-2-methyl-6-quinolyl)amino]-6-methyl-pyrimidin-2-yl]amino]pentyl-diethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DEFBCZWQLILOJF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.29539415 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H35N7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.29539415 31 1 0 1 0 0 0 0 1 -1