647595 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 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 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 14 15 15 17 17 18 18 18 19 19 19 20 20 21 21 23 24 25 25 25 26 27 27 28 28 29 11 12 26 29 9 10 13 13 16 13 22 16 17 47 16 22 22 25 50 11 30 31 12 32 33 34 35 36 37 15 18 19 38 20 21 23 24 39 40 41 42 43 44 23 45 24 46 48 49 26 51 52 27 28 53 29 54 55 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 11.5263 9.7372 9.7942 8.0622 8.9282 6.3301 7.1962 8.0622 9.7942 10.6603 10.6603 11.5263 8.9282 2.866 3.732 7.1962 5.4641 2 2.866 3.732 4.5981 8.0622 4.5981 5.4641 8.9282 8.9282 8.1192 8.4282 9.4282 9.5822 9.1836 10.2617 11.0588 11.0588 10.2617 11.7383 12.1369 2.866 2.31 1.4631 1.69 2.246 2.866 3.486 3.1951 4.5981 6.3301 4.5981 6.001 7.5252 9.5388 9.1403 7.5295 8.0638 9.7926 3.2694 -2.8184 2.2694 2.2694 0.7694 2.2694 0.7694 -0.7306 3.2694 1.7694 3.7694 2.2694 1.7694 0.2694 0.7694 1.7694 1.7694 0.7694 -0.7306 1.7694 0.2694 0.2694 2.2694 0.7694 -1.2306 -2.2306 -2.8184 -3.7694 -3.7694 3.852 3.1618 1.2945 1.2945 4.2444 4.2444 1.6868 2.3771 0.8894 1.3064 1.0794 0.2325 -0.7306 -1.3506 -0.7306 2.0794 -0.3506 2.8894 2.8894 0.4594 -1.0406 -1.3382 -0.648 -2.6268 -4.271 -4.271 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 15 15 17 17 20 21 26 27 28 26 29 13 16 13 22 16 22 20 21 23 24 23 24 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E07BB0000000000000000000000000000001200000003C588000000000000001F000001E00100000000D0CE1980633D487C81440A802AC52E4008208092522800988818E6CC88E2E32C4BDBB873928ECD013D8E9A79891C20E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(2-furylmethyl)-N2-(4-isopropylphenyl)-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 N4-(2-furanylmethyl)-6-(4-morpholinyl)-N2-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>N</I>-(furan-2-ylmethyl)-6-morpholin-4-yl-2-<I>N</I>-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N-(furan-2-ylmethyl)-6-morpholin-4-yl-2-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(furan-2-ylmethyl)-6-morpholin-4-yl-N2-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-cumidino-6-morpholino-s-triazin-2-yl)-(2-furfuryl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26N6O2/c1-15(2)16-5-7-17(8-6-16)23-20-24-19(22-14-18-4-3-11-29-18)25-21(26-20)27-9-12-28-13-10-27/h3-8,11,15H,9-10,12-14H2,1-2H3,(H2,22,23,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HXLGBQLQPXTICB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.21172409 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=CC=CO3)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=CC=CO3)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.21172409 29 0 0 0 0 0 0 0 1 -1