19139448 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 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 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 10 11 14 14 21 15 43 44 18 21 18 23 47 23 26 8 9 12 28 10 29 30 11 31 32 33 34 35 36 13 37 38 16 17 15 18 19 39 20 40 22 41 22 42 45 46 24 25 48 27 49 27 50 51 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 2 1 1 2 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 7.1962 8.0622 8.9282 9.7942 10.6603 12.3923 5.4641 6.3301 5.4641 7.1962 6.3301 4.5981 3.732 8.0622 8.9282 2.866 3.732 9.7942 2 2.866 8.9282 2 11.5263 11.5263 12.3923 13.2583 13.2583 5.4641 6.7287 5.9316 4.8535 5.252 7.8067 7.4082 5.9316 6.7287 4.9966 4.1996 2.866 4.269 1.4631 2.866 9.4651 8.3913 8.9282 1.4631 10.6603 10.9893 12.3923 13.7953 13.7953 0.25 -1.25 1.25 -1.25 0.25 0.25 1.25 1.75 0.25 1.25 -0.25 1.75 1.25 -0.25 0.25 1.75 0.25 -0.25 1.25 -0.25 -1.75 0.25 -0.25 -1.25 -1.75 -0.25 -1.25 1.87 2.225 2.225 0.3577 -0.3326 1.1423 1.8326 -0.7249 -0.7249 2.225 2.225 2.37 -0.06 1.56 -0.87 1.56 1.56 -2.37 -0.06 0.87 -1.56 -2.37 0.06 -1.56 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 26 16 17 15 18 19 20 22 22 24 25 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 432 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 00000371E07B80000000000000000000000000000000000000003C58B100000000000001F000001C00100000000D08C11A043DF097C81000A002366764008280293112A009D8203874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzyl-1-piperidyl)-N4-(2-pyridyl)pyrimidine-4,5-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-(phenylmethyl)-1-piperidinyl]-N4-(2-pyridinyl)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>-pyridin-2-ylpyrimidine-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-pyridin-2-ylpyrimidine-4,5-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-(phenylmethyl)piperidin-1-yl]-N4-pyridin-2-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]-(2-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24N6/c22-19-20(26-18-8-4-5-11-23-18)24-15-25-21(19)27-12-9-17(10-13-27)14-16-6-2-1-3-7-16/h1-8,11,15,17H,9-10,12-14,22H2,(H,23,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SGLXNFWTZFMNRI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.20624479 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3N)NC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3N)NC4=CC=CC=N4 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 2021.10.14 360.20624479 27 0 0 0 0 0 0 0 1 -1