24823177 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 61 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 22 22 24 25 25 26 26 27 27 28 28 29 29 30 31 20 57 8 9 12 10 11 13 19 23 49 21 24 53 23 24 23 30 10 32 33 11 34 35 36 37 38 39 14 40 41 42 43 44 15 16 17 45 18 46 19 47 19 48 21 22 50 51 52 25 26 27 28 54 29 55 30 56 31 58 31 59 60 61 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 20 1 21 22 50 3 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 61 4.5981 14.1244 15.8564 9.7942 6.3301 8.0622 8.9282 14.1244 14.9904 14.9904 15.8564 13.2583 16.7224 12.3923 12.3923 11.5263 11.5263 10.6603 10.6603 4.5981 5.4641 3.732 8.9282 7.1962 2.866 3.732 7.1962 2 2.866 8.0622 2 13.5138 13.9123 15.3889 14.5919 14.5919 15.3889 16.467 16.0685 13.6569 12.8598 16.4124 17.2594 17.0324 12.9292 11.5263 11.5263 10.1233 9.7942 5.135 5.8626 5.0656 6.3301 2.866 4.269 6.6592 4.0611 1.4631 2.866 8.0622 1.4631 -1.345 1.155 0.155 -0.345 -0.345 -0.345 1.155 0.155 1.655 -0.345 1.155 1.655 -0.345 1.155 0.155 1.655 -0.345 1.155 0.155 -0.345 0.155 0.155 0.155 0.155 -0.345 1.155 1.155 0.155 1.655 1.655 1.155 0.2627 -0.4276 2.13 2.13 -0.8199 -0.8199 1.0473 1.7376 2.13 2.13 -0.8819 -0.655 0.1919 -0.155 2.275 -0.965 1.465 -0.965 -0.655 0.6299 0.6299 -0.965 -0.965 1.465 1.465 -1.655 -0.155 2.275 2.275 1.465 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 6 6 7 7 14 14 15 16 17 18 20 22 22 24 25 26 27 28 29 23 24 23 30 15 16 17 18 19 19 1 25 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 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 00000371E07BA0000000000000000000000000000000000000003C788100000000000001D000001E00100800000C1CE19A063FF097C81200A002366764008280293102A009D8A0386C988A7EA2C0D9D19474086CD003D8D82790C0A00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-1-phenyl-ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[4-[(4-methyl-1-piperazinyl)methyl]anilino]-4-pyrimidinyl]amino]-1-phenylethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]amino]pyrimidin-4-yl]amino]-1-phenyl-ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[4-[(4-methylpiperazino)methyl]anilino]pyrimidin-4-yl]amino]-1-phenyl-ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30N6O/c1-29-13-15-30(16-14-29)18-19-7-9-21(10-8-19)27-24-25-12-11-23(28-24)26-17-22(31)20-5-3-2-4-6-20/h2-12,22,31H,13-18H2,1H3,(H2,25,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MOMBHYGOFWYZEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.24810960 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=CC(=N3)NCC(C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=CC(=N3)NCC(C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.24810960 31 1 0 1 0 0 0 0 1 -1