69300660 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 22 23 23 23 24 24 25 25 26 27 27 28 28 30 30 31 31 32 9 15 29 12 13 14 20 21 49 22 23 52 21 22 21 26 29 59 60 10 11 33 12 34 35 13 36 37 38 39 40 41 42 43 44 16 17 18 45 19 46 20 47 20 48 25 24 50 51 27 28 26 29 53 30 54 31 55 32 56 32 57 58 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 52 53 54 55 56 57 58 59 60 11.5263 3.732 14.1244 8.0622 4.5981 6.3301 7.1962 4.5981 12.3923 13.2583 12.3923 14.1244 13.2583 14.9904 10.6603 9.7942 10.6603 8.9282 9.7942 8.9282 7.1962 5.4641 4.5981 3.732 5.4641 6.3301 2.866 3.732 4.5981 2 2.866 2 11.8554 13.6569 12.8598 11.7817 12.1803 14.7349 14.3364 12.8598 13.6569 14.6804 15.5273 15.3004 9.7942 11.1972 8.3913 9.7942 8.0622 4.8101 5.2087 4.0611 6.3301 2.866 4.269 1.4631 2.866 1.4631 4.0611 5.135 1.845 1.345 0.345 -0.155 -0.155 -0.155 1.345 2.845 1.345 1.845 0.345 1.345 -0.155 -0.155 1.345 1.845 0.345 1.345 -0.155 0.345 0.345 0.345 -1.155 -1.655 1.345 1.845 -1.155 -2.655 1.845 -1.655 -3.155 -2.655 1.035 2.32 2.32 0.4527 -0.2376 1.2373 1.9276 -0.6299 -0.6299 -0.6919 -0.465 0.3819 2.465 0.035 1.655 -0.775 -0.775 -1.7376 -1.0473 0.155 2.465 -0.535 -2.965 -1.345 -3.775 -2.965 3.155 3.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 15 15 16 17 18 19 22 24 24 25 27 28 30 31 21 22 21 26 16 17 18 19 20 20 25 27 28 26 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C1CE19A063FF697C81400A802377774008288293522A009D8A12E6CD88C2EAAC4F9DB863CA8EED013C8E8E7B0C0000E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(benzylamino)-2-[4-[(1-methyl-4-piperidyl)oxy]anilino]pyrimidine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(1-methyl-4-piperidinyl)oxy]anilino]-4-[(phenylmethyl)amino]-5-pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-4-[(phenylmethyl)amino]pyrimidine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(benzylamino)-2-[4-[(1-methyl-4-piperidyl)oxy]anilino]pyrimidine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N6O2/c1-30-13-11-20(12-14-30)32-19-9-7-18(8-10-19)28-24-27-16-21(22(25)31)23(29-24)26-15-17-5-3-2-4-6-17/h2-10,16,20H,11-15H2,1H3,(H2,25,31)(H2,26,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AMKDPGLWPIZTEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.22737416 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NCC4=CC=CC=C4)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NCC4=CC=CC=C4)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.22737416 32 0 0 0 0 0 0 0 1 -1