68051371 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 67 68 69 70 71 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 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 18 19 20 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 37 19 28 22 9 18 22 11 14 27 10 20 30 16 28 53 17 29 55 14 34 10 38 39 40 41 12 21 15 23 15 16 19 17 42 43 44 24 31 45 46 25 35 47 48 24 49 26 25 50 51 52 32 33 34 54 56 57 36 37 58 59 60 61 62 63 36 64 37 65 66 67 68 69 70 71 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 67 68 69 70 71 10.6882 5.4641 3.732 6.3301 2.866 11.5942 4.5981 4.7271 3.732 2.866 7.1962 8.0622 9.7942 5.4641 8.9282 10.6882 5.4641 2.866 9.7942 2 7.1962 4.5981 8.0622 6.3301 8.9282 4.5981 6.1209 11.5942 4.5981 3.732 2 3.732 5.4641 5.1322 2 3.732 5.4641 3.9441 4.3426 2.654 2.2554 8.9282 10.2836 11.0818 3.2646 2.4675 1.788 1.3894 7.7331 7.5252 6.3301 8.9282 12.13 6.535 4.0611 12.2051 11.8033 3.422 4.269 4.042 1.69 1.4631 2.31 3.1951 6.001 4.8222 1.38 2 2.62 3.1951 6.001 6.0173 -2.0173 -2.0173 4.4827 -4.5173 4.4618 2.4827 4.6498 -3.0173 -3.5173 3.9827 4.4827 4.4827 3.9827 3.9827 3.948 2.9827 -1.5173 5.4827 -5.0173 2.9827 -1.5173 5.4827 2.4827 5.9827 -0.5173 5.4545 5.5035 1.4827 -5.0173 -2.0173 -0.0173 -0.0173 5.5575 -6.0173 0.9827 0.9827 -3.5999 -2.9097 -2.9347 -3.625 3.3627 3.4782 3.469 -1.0424 -1.0424 -4.4347 -5.125 2.6727 5.7927 1.8627 6.6027 4.1498 5.9159 2.7927 5.3974 6.0872 -5.5543 -5.3273 -4.4804 -1.4804 -2.3273 -2.5543 -0.3273 -0.3273 6.0945 -6.0173 -6.6373 -6.0173 1.2927 1.2927 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 8 8 11 12 12 13 13 14 17 19 21 23 26 26 27 29 29 32 33 11 14 27 14 34 21 15 23 15 19 17 24 25 24 25 32 33 34 36 37 36 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 731 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C7881000000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532A009D8A13E7CD98C6EF2C4BD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000100000000000000000 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]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]benzamide 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]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]benzamide 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]-<I>N</I>-ethyl-<I>N</I>-[2-[ethyl(methyl)amino]ethyl]benzamide 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]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]benzamide 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]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]benzamide 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]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34N6O2/c1-4-33(3)16-17-34(5-2)29(36)21-6-9-24(10-7-21)32-25-11-12-26(35-15-14-31-28(25)35)22-8-13-27-23(18-22)19-30-20-37-27/h6-15,18,30,32H,4-5,16-17,19-20H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZNHCJNTEQLARL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.27432435 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C)CCN(CC)C(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)OCNC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C)CCN(CC)C(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)OCNC5 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 2021.05.07 498.27432435 37 0 0 0 0 0 0 0 1 -1