68165256 -OEChem-10051722433D 79 83 0 0 0 0 0 0 0999 V2000 7.6362 0.8120 0.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -3.5514 0.8950 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 4.6037 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -2.5129 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 -0.4001 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 0.8633 0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4622 -1.6422 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 3.0900 0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 1.2014 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 3.3677 0.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -0.6955 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.3879 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 0.7662 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -0.2524 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 0.8208 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -0.1903 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5351 -0.5623 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 -1.4622 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7862 -1.4780 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0571 -0.5796 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 1.4232 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9136 -1.6564 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 2.7488 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 0.6551 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 3.3066 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 1.2128 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 2.5385 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 2.5257 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 4.8403 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 -2.9531 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -1.6113 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 0.6938 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 -4.8198 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -4.4593 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -3.8522 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 1.4490 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 2.7937 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -1.1685 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -3.4096 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -2.0676 -2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 -1.3319 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0711 0.6514 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 -1.1065 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 0.6663 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 1.7216 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 0.0029 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -1.1600 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -0.0607 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.6978 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 -2.4463 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8734 -1.2965 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 0.2777 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 -1.4815 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0477 -2.3123 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3989 0.4021 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5183 -0.7498 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1105 -0.5529 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2149 -2.4790 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4123 -1.8241 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2907 -0.7192 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 3.3625 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -0.3818 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.5900 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 4.1046 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 4.3352 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 4.5011 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 5.9166 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -1.1105 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -5.2307 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 -5.6398 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9471 -4.3953 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -4.8450 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -3.8018 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -5.3072 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -4.9004 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.1315 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 3.4785 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -4.1099 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -1.7238 -3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 4 2 0 0 0 0 2 30 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 64 1 0 0 0 0 9 28 1 0 0 0 0 9 32 2 0 0 0 0 10 28 2 0 0 0 0 10 37 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 54 1 0 0 0 0 19 57 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 38 2 0 0 0 0 32 36 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 39 1 0 0 0 0 35 75 1 0 0 0 0 36 37 2 0 0 0 0 37 77 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > DB12267 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AILRADAXUVEEIR-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1 > InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) > AILRADAXUVEEIR-UHFFFAOYSA-N > C29H39ClN7O2P > 584.1 > 583.2591382 > 9 > 79 > 64.09632241862066 > 1 > 2 > 0 > 0 > 5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine > 5.11 > 3.6589999999999967 > -4.42 > 1 > 5 > 1 > 14.704093914680158 > 12.881749684402603 > 8.536606033648397 > 85.86000000000001 > 164.77139999999997 > 8 > 0 > 2.20e-02 g/l > 5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine > 0 $$$$