92045019 -OEChem-09082316493D 66 70 0 1 0 0 0 0 0999 V2000 -6.0673 1.2824 -0.6076 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -1.3366 0.0815 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5848 -1.5383 -0.0760 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6725 0.0207 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -2.1755 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -0.7575 -0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -3.1069 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 0.6575 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 2.2500 0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 3.5936 0.4301 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -1.4411 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6859 -0.8136 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1670 -2.1933 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2963 -0.9263 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -0.1663 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2036 -0.6296 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -2.1473 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -2.6573 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -1.7990 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 0.4193 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 0.7218 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -1.6801 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -1.2803 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 0.8388 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 -0.9557 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -0.6305 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -2.9077 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 2.2756 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 -2.0049 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 1.9497 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 3.0925 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 4.1471 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 5.6024 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 4.2961 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -1.7785 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7170 -0.7128 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 -0.0220 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4793 -2.3203 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8480 -3.0239 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 0.4498 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 -1.1677 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 0.2497 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4092 -3.0193 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -1.5648 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -3.1851 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -3.3745 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 -2.8534 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 0.1403 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.5103 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1186 1.2227 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3529 -0.4922 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 -0.2667 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 -1.8414 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -3.1377 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -3.8062 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 2.6282 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 2.8868 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 2.4212 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 0.5949 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 3.1478 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 6.1001 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 6.0353 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 5.8291 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 4.7978 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 3.5824 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 5.0217 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 23 2 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 5 54 1 0 0 0 0 6 26 2 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 29 2 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 30 2 0 0 0 0 10 32 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 24 28 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > DB18062 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HKPQFVAUXAZCDY-OAHLLOKOSA-N/SDF?record_type=3d > C[C@@H]1CN(CCN1C)C1=CN=C(NC2=CC(C3CC3)=C(F)C(C)=N2)N=C1NC1=NN(C)C(C)=C1 > InChI=1S/C24H32FN9/c1-14-10-21(31-33(14)5)28-23-19(34-9-8-32(4)15(2)13-34)12-26-24(30-23)29-20-11-18(17-6-7-17)22(25)16(3)27-20/h10-12,15,17H,6-9,13H2,1-5H3,(H2,26,27,28,29,30,31)/t15-/m1/s1 > HKPQFVAUXAZCDY-OAHLLOKOSA-N > C24H32FN9 > 465.581 > 465.276470229 > 8 > 66 > 3.9581257449675173 > 52.09909646906772 > 1 > 2 > 0 > 0 > N2-(4-cyclopropyl-5-fluoro-6-methylpyridin-2-yl)-N4-(1,5-dimethyl-1H-pyrazol-3-yl)-5-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine > 4.228588388 > 1 > 1 > 5 > 1 > 11.953461752100713 > 10.766822220599579 > 8.808522489420495 > 87.02999999999999 > 144.5714 > 6 > 1 > N2-(4-cyclopropyl-5-fluoro-6-methylpyridin-2-yl)-5-[(3R)-3,4-dimethylpiperazin-1-yl]-N4-(1,5-dimethylpyrazol-3-yl)pyrimidine-2,4-diamine > 0 $$$$