44631912 -OEChem-10051722333D 62 66 0 0 0 0 0 0 0999 V2000 -6.4310 0.2470 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -0.1984 -0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -0.7295 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 0.1673 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 1.7436 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 1.2161 -0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1810 0.8711 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -0.9075 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 0.6503 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -1.5915 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -2.5837 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 -2.2291 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -3.9031 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -3.4729 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 0.9279 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 0.1316 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 1.4990 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 1.9953 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 0.9498 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 2.0316 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -0.0960 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 1.4848 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2713 -0.4983 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 1.4294 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 -0.4837 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 -0.1266 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0468 1.7706 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9583 2.5756 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -0.6244 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -1.4253 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 0.8664 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 -1.6873 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 -1.5062 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -2.2903 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -2.6696 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 -2.5292 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -1.5565 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 -4.5901 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -4.3962 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 -4.2539 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 -3.2247 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 3.0211 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 3.0800 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 2.2220 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 1.8188 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -1.5412 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 0.0162 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 2.4420 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4915 0.8334 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8718 -1.1379 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3580 -0.8855 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1556 0.8419 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -1.8829 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3780 2.8053 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4472 1.1653 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 1.3774 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5708 2.5645 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 2.2160 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 3.5985 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -2.2424 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 1.9015 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -2.6988 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 8 53 1 0 0 0 0 9 29 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > DB11730 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RHXHGRAEPCAFML-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1 > InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) > RHXHGRAEPCAFML-UHFFFAOYSA-N > C23H30N8O > 434.548 > 434.254257618 > 7 > 62 > 49.126765638733005 > 1 > 2 > 0 > 1 > 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide > 2.50 > 2.3799433863333337 > -3.28 > 0 > 5 > 1 > 11.592476971398566 > 8.865014004686534 > 91.21 > 125.59339999999999 > 5 > 1 > 2.31e-01 g/l > 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrrolo[2,3-d]pyrimidine-6-carboxamide > 0 $$$$