68051291 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 8 8 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 25 26 26 27 28 29 30 30 31 32 32 33 34 34 35 35 36 14 27 35 9 10 13 11 12 14 17 22 34 23 24 57 26 35 63 22 36 11 37 38 12 39 40 41 42 43 44 15 45 46 16 47 48 49 18 19 20 30 28 50 29 51 25 32 25 26 27 23 31 28 29 52 53 54 33 55 56 31 58 59 33 60 61 36 62 64 65 66 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 60 61 62 63 64 65 66 6.3301 11.5542 2.866 4.5981 7.1962 5.4641 12.4603 5.5931 2.866 3.732 3.732 4.5981 2 5.4641 2 5.4641 8.0622 6.3301 4.5981 8.9282 10.6603 6.3301 6.3301 5.4641 9.7942 11.5542 10.6603 6.3301 4.5981 8.0622 7.1962 8.9282 9.7942 6.987 12.4603 5.9982 2.654 2.2554 3.3335 4.1306 4.1306 3.3335 4.8101 5.2087 1.788 1.3894 1.38 2 2.62 6.8671 4.0611 9.7942 11.1496 11.9478 6.8671 4.0611 4.9272 8.5991 7.1962 8.3913 9.7942 7.401 12.996 13.0711 12.6693 5.6882 -2.7673 5.2673 -3.7673 -2.7673 3.7327 1.7327 3.7118 3.8998 -2.7673 -4.2673 -2.2673 -3.7673 -4.2673 -2.2673 -5.2673 -1.2673 3.2327 -0.7673 -0.7673 3.7327 3.7327 3.2327 2.2327 0.7327 3.2327 3.198 4.7327 0.2327 0.2327 2.2327 1.7327 4.7327 5.2327 4.7045 4.7535 4.8075 -2.1847 -2.875 -4.7423 -4.7423 -1.7924 -1.7924 -4.3499 -3.6597 -3.6847 -4.375 -5.2673 -5.8873 -5.2673 -1.0773 -1.0773 2.6127 2.7282 2.719 0.5427 0.5427 2.0427 1.9227 1.1127 5.0427 5.8527 5.1659 3.3998 4.6474 5.3372 5.3445 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 8 8 16 16 17 18 19 20 20 21 21 22 23 24 24 27 30 32 34 17 22 34 22 36 18 19 30 28 29 25 32 25 27 23 31 28 29 33 31 33 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C78B1020000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532A009D8A13E7CD98C6EF2C4BD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2-a]pyridinyl]amino]phenyl]-(4-ethyl-1-piperazinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[5-(3,4-dihydro-2<I>H</I>-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-ethylpiperazino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H30N6O2/c1-2-32-13-15-33(16-14-32)28(35)20-3-6-23(7-4-20)31-24-8-9-25(34-12-11-30-27(24)34)21-5-10-26-22(17-21)18-29-19-36-26/h3-12,17,29,31H,2,13-16,18-19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QWSXSMQIHKORDJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.24302422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC6=C(C=C5)OCNC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC6=C(C=C5)OCNC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.24302422 36 0 0 0 0 0 0 0 1 -1