42628509 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 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 21 22 22 23 23 24 25 25 26 26 27 27 28 29 30 31 31 32 32 30 9 10 13 11 12 14 19 20 48 20 21 20 24 21 22 49 27 30 56 11 33 34 12 35 36 37 38 39 40 15 16 41 42 43 17 44 18 45 19 46 19 47 23 25 26 24 50 51 28 52 29 53 28 29 54 55 31 32 57 58 59 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 3.732 14.9904 16.7224 11.5263 9.7942 10.6603 8.0622 4.5981 14.9904 15.8564 15.8564 16.7224 14.1244 17.5885 14.1244 13.2583 13.2583 12.3923 12.3923 10.6603 8.9282 7.1962 8.9282 9.7942 7.1962 6.3301 5.4641 6.3301 5.4641 3.732 2.866 2 14.7783 14.3798 15.4579 16.2549 16.2549 15.4579 16.9345 17.333 17.8985 18.1254 17.2785 14.6613 13.2583 13.2583 11.8554 11.5263 8.0622 8.3913 9.7942 7.7331 6.3301 6.3301 4.9272 4.5981 2.866 1.4631 2 -0.94 0.56 1.56 -1.44 -1.44 0.06 -1.44 0.56 1.56 0.06 2.06 0.56 0.06 2.06 -0.94 0.56 -1.44 0.06 -0.94 -0.94 -0.94 -0.94 0.06 0.56 0.06 -1.44 0.06 0.56 -0.94 0.06 0.56 0.06 2.1426 1.4523 -0.4149 -0.4149 2.5349 2.5349 -0.0226 0.6677 1.5231 2.37 2.5969 -1.25 1.18 -2.06 0.37 -2.06 -2.06 0.37 1.18 0.37 -2.06 1.18 -1.25 1.18 1.18 0.37 -0.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 13 15 16 17 18 21 22 22 23 25 26 27 27 20 21 20 24 15 16 17 18 19 19 23 25 26 24 28 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 593 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C788100000000000001D000001E00100000000808C192043FF097C81000A800377774008280293102A009D8203864D88868E2C0D9D1942408689402C8C8A71000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]amino]phenyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-[4-(4-methylpiperazino)anilino]pyrimidin-4-yl]amino]phenyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27N7O/c1-3-23(32)27-19-6-4-18(5-7-19)26-22-12-13-25-24(29-22)28-20-8-10-21(11-9-20)31-16-14-30(2)15-17-31/h3-13H,1,14-17H2,2H3,(H,27,32)(H2,25,26,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PQYHOLBZJPLDEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.22770851 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27N7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=CC(=N3)NC4=CC=C(C=C4)NC(=O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=CC(=N3)NC4=CC=C(C=C4)NC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.22770851 32 0 0 0 0 0 0 0 1 -1