3677189 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 8 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 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 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 17 17 18 18 18 20 20 21 21 22 23 24 24 25 26 26 26 27 27 28 28 29 29 30 31 31 32 32 12 13 19 24 10 11 14 14 15 14 16 15 17 41 15 16 16 26 46 19 25 12 33 34 13 35 36 37 38 39 40 20 21 19 22 23 22 42 23 43 44 45 25 27 28 31 47 48 29 49 30 50 30 51 52 32 53 54 55 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 8.2619 4.6783 9.2619 9.2619 10.7619 9.2619 10.7619 12.2619 4.6783 9.7619 8.2619 9.2619 7.7619 9.7619 9.7619 11.2619 8.2619 6.2619 5.2619 7.7619 7.7619 6.7619 6.7619 3.732 3.732 12.7619 2.866 2.866 2 2 13.7619 14.2619 10.2368 10.2368 8.3695 7.6793 9.1542 9.8445 7.2869 7.2869 9.5719 8.0719 8.0719 6.4519 6.4519 12.5719 12.1793 12.8695 2.866 2.866 1.4631 1.4631 14.0719 13.9519 14.8819 -3.0981 2.9028 -1.366 0.366 -0.5 2.0981 1.232 0.366 1.2933 -2.232 -1.366 -3.0981 -2.232 -0.5 1.232 0.366 2.0981 2.0981 2.0981 2.9641 1.232 2.9641 1.232 2.5981 1.5981 -0.5 3.0981 1.0981 2.5981 1.5981 -0.5 -1.366 -2.6306 -1.8335 -0.7554 -1.154 -3.7087 -3.3101 -1.8335 -2.6306 2.635 3.501 0.6951 3.501 0.6951 0.903 -0.7121 -1.1106 3.7181 0.4781 2.9081 1.2881 0.0369 -1.903 -1.366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 7 9 9 17 17 18 18 20 21 24 24 25 27 28 29 19 24 14 15 14 16 15 16 19 25 20 21 22 23 22 23 25 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB0000000000000000000000000000001600000003C788100000000005801FC00001E00100000000C0CE19E0631D6B7C81440A803A57274048288292F62A00998A1BF6CD88E2EB2C4BDBB8F3928ECD413D8E9A798D9239E08000000000010001000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-allyl-N2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholino-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-morpholinyl)-N4-prop-2-enyl-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>N</I>-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-<I>N</I>-prop-2-enyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-N4-prop-2-enyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 allyl-[4-[4-(1,3-benzoxazol-2-yl)anilino]-6-morpholino-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23N7O2/c1-2-11-24-21-27-22(29-23(28-21)30-12-14-31-15-13-30)25-17-9-7-16(8-10-17)20-26-18-5-3-4-6-19(18)32-20/h2-10H,1,11-15H2,(H2,24,25,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LGJBTFOFTLOYMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.19132300 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N7O2 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 C=CCNC1=NC(=NC(=N1)N2CCOCC2)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC1=NC(=NC(=N1)N2CCOCC2)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.19132300 32 0 0 0 0 0 0 0 1 -1