70208775 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 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 31 33 34 34 34 14 16 17 13 18 14 18 31 33 65 30 32 32 33 8 9 12 35 11 36 37 10 38 39 13 40 41 13 14 15 42 43 44 45 46 19 47 48 20 49 50 51 21 22 23 52 53 25 27 24 54 55 56 57 26 28 26 58 59 60 61 62 29 30 31 63 64 32 34 66 67 68 1 1 1 1 2 2 1 1 1 1 2 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 8 9 12 35 3 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 6.3981 6.3981 7.2641 10.0714 10.7282 11.4652 3.732 4.6381 3.732 4.6381 5.532 2.868 5.532 6.3981 2 7.2641 5.532 7.2641 7.2641 4.666 6.3981 8.1301 3.8 8.1301 6.3981 7.2641 5.532 8.9962 8.9962 9.8622 9.8622 10.7282 11.0601 11.5601 3.1945 4.2445 5.0427 3.523 3.1212 5.0427 4.2445 2.4712 3.2683 2.3079 1.4619 1.6921 7.8747 7.4762 5.1335 5.9306 7.801 5.0646 4.2675 8.6671 3.49 3.2631 4.11 5.8611 7.2641 5.8421 4.9951 5.222 8.4592 9.8622 9.6573 11.0232 11.8701 12.097 1.9531 4.9531 3.4531 -4.0187 -1.5469 -3.214 3.4323 2.9185 4.4739 4.9878 3.4531 2.929 4.4531 2.9531 3.4256 1.4531 1.4531 4.4531 0.4531 1.9531 -0.0469 -0.0469 1.4531 -1.0469 -1.0469 -1.5469 0.4531 -1.5469 -2.5469 -1.0469 -3.0469 -2.5469 -4.1217 -4.9878 3.7413 2.4394 2.4487 5.0576 4.3678 5.4576 5.4668 2.4525 2.4556 3.9638 3.7336 2.8875 1.3455 2.0357 0.9782 0.9782 4.7631 2.4281 2.4281 0.2631 1.99 1.1431 0.9162 -1.3569 -2.1669 0.9901 0.7631 -0.0838 -2.8569 -0.4269 -4.4802 -5.2978 -5.5247 -4.6778 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 6 7 11 11 19 19 21 22 24 25 28 28 29 31 13 18 14 18 31 33 30 32 32 33 12 13 14 21 22 25 24 26 26 29 30 31 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B80000000000000000000000000000001600000003C7881000000000058B1FE00001C00100000000D08C11F043FF0BFC99000A0033667640082802DB112A009D9203874988868E2C0D9D1942408689002C8C8271080C00EC0000200001000009000040000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethyl-<I>N</I>-[[2-methyl-5-(2-methyl-1<I>H</I>-imidazo[4,5-b]pyridin-6-yl)phenyl]methyl]-<I>N</I>-propyl-5,6,7,8-tetrahydroquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)benzyl]-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34N6/c1-5-11-34(28-24-12-20(6-2)8-10-25(24)30-17-31-28)16-23-13-21(9-7-18(23)3)22-14-26-27(29-15-22)33-19(4)32-26/h7,9,13-15,17,20H,5-6,8,10-12,16H2,1-4H3,(H,29,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BBJOPYJZDFPEKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.28449511 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CC1=C(C=CC(=C1)C2=CC3=C(N=C2)N=C(N3)C)C)C4=NC=NC5=C4CC(CC5)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CC1=C(C=CC(=C1)C2=CC3=C(N=C2)N=C(N3)C)C)C4=NC=NC5=C4CC(CC5)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.28449511 34 1 0 1 0 0 0 0 1 -1