22545128 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 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 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 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21 22 23 24 24 25 25 26 26 27 28 28 28 10 11 14 14 21 15 44 45 18 21 18 23 48 23 27 8 9 12 29 10 30 31 11 32 33 34 35 36 37 13 38 39 16 17 15 18 19 40 20 41 22 42 22 43 46 47 24 25 49 26 28 27 50 51 52 53 54 1 1 1 2 1 1 1 1 1 2 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 1 1 1 2 1 1 1 2 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 8.9282 8.0622 7.1962 6.3301 5.4641 4.5981 10.6603 10.6603 9.7942 9.7942 8.9282 11.5263 12.3923 8.0622 7.1962 12.3923 13.2583 6.3301 13.2583 14.1244 7.1962 14.1244 4.5981 3.732 2.866 2.866 3.732 2 11.1972 10.8723 11.2708 10.1928 9.3957 9.3957 10.1928 8.7162 8.3176 11.9248 11.1278 11.8554 13.2583 13.2583 14.6613 6.6592 7.7331 7.1962 14.6613 5.4641 3.732 2.3291 3.732 2.31 1.4631 1.69 0.25 -1.25 1.25 -1.25 0.25 -1.25 1.25 0.25 1.75 -0.25 1.25 1.75 1.25 -0.25 0.25 0.25 1.75 -0.25 -0.25 1.25 -1.75 0.25 -0.25 0.25 -0.25 -1.25 -1.75 0.25 0.94 -0.3326 0.3577 2.225 2.225 -0.7249 -0.7249 1.8326 1.1423 2.225 2.225 -0.06 2.37 -0.87 1.56 1.56 1.56 -2.37 -0.06 0.87 0.87 -1.56 -2.37 0.7869 0.56 -0.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 13 13 14 15 16 17 19 20 23 24 25 26 14 21 18 21 23 27 16 17 15 18 19 20 22 22 24 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C58B100000000000001F000001C00100000000D08C11A043FF097C81000A002366764008280293112A009D820387498886862C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzyl-1-piperidyl)-N4-(4-methyl-2-pyridyl)pyrimidine-4,5-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(4-methyl-2-pyridinyl)-6-[4-(phenylmethyl)-1-piperidinyl]pyrimidine-4,5-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidin-1-yl)-4-<I>N</I>-(4-methylpyridin-2-yl)pyrimidine-4,5-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidin-1-yl)-4-N-(4-methylpyridin-2-yl)pyrimidine-4,5-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(4-methylpyridin-2-yl)-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidine-4,5-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-6-(4-benzylpiperidino)pyrimidin-4-yl]-(4-methyl-2-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N6/c1-16-7-10-24-19(13-16)27-21-20(23)22(26-15-25-21)28-11-8-18(9-12-28)14-17-5-3-2-4-6-17/h2-7,10,13,15,18H,8-9,11-12,14,23H2,1H3,(H,24,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKOKOTHMWHOYKU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.22189485 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC=C1)NC2=C(C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC=C1)NC2=C(C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.22189485 28 0 0 0 0 0 0 0 1 -1