70680235 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 28 28 29 29 29 30 31 32 32 33 34 34 34 36 36 36 37 37 37 39 39 39 40 40 40 16 27 37 30 40 5 10 16 15 47 33 38 35 38 35 79 80 38 81 82 11 12 41 13 42 43 14 17 18 19 44 15 21 45 46 20 23 48 49 50 51 52 53 54 22 55 56 24 57 25 58 59 24 60 61 26 27 28 62 30 29 31 32 63 64 31 65 33 35 34 36 66 67 39 68 69 70 71 72 73 74 75 76 77 78 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 4 11 12 41 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 6.3981 9.8622 11.5942 5.5321 5.5321 10.3622 11.8622 11.8622 11.8622 4.666 4.666 3.8 3.8 3.8 4.666 6.3981 2.9061 3.8 2.934 7.2641 2.9061 8.1301 2 2 8.9962 8.9962 9.8622 9.8622 9.8622 10.7282 10.7282 10.3622 9.8622 8.8622 11.3622 8.3622 10.7282 11.3622 7.3622 12.4603 5.203 4.8781 5.2766 3.8 5.0646 4.2675 6.069 2.9132 3.18 3.8 4.42 3.244 2.397 2.624 7.6626 6.8656 2.9132 7.7316 8.5287 1.4643 1.4643 8.4592 9.4637 10.4611 11.2651 8.2796 8.9698 8.9448 8.2545 10.4182 11.2651 11.0382 7.3622 6.7422 7.3622 12.7703 12.9972 12.1503 12.4822 11.5522 11.5522 12.4822 -3.2505 -3.2505 -2.2505 -1.7505 -0.7505 3.3476 2.4815 0.7495 4.2136 -2.2505 -3.2505 -1.7505 -3.7505 -0.7505 -0.2505 -2.2505 -2.2852 -4.7505 -3.2505 -1.7505 -0.2159 -2.2505 -1.7713 -0.7297 -1.7505 -0.7505 -2.2505 -0.2505 0.7495 -1.7505 -0.7505 1.6155 2.4815 2.4815 1.6155 3.3476 -3.7505 3.3476 3.3476 -1.7505 -2.5605 -3.8331 -3.1429 -3.1305 0.2244 0.2244 -0.4405 -2.9051 -4.7505 -5.3705 -4.7505 -2.7136 -2.9405 -3.7874 -1.2756 -1.2756 0.4041 -2.7255 -2.7255 -2.0834 -0.4176 -0.4405 1.2244 0.589 -0.4405 2.2695 1.871 3.5596 3.9581 -4.2874 -4.0605 -3.2136 3.9676 3.3476 2.7276 -2.2875 -1.4405 -1.2136 0.7495 0.2125 4.7505 4.2136 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 12 12 14 17 21 23 25 25 26 27 28 30 32 32 33 38 35 38 11 14 17 21 23 24 24 26 27 28 30 31 31 33 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1D000001E00180000000D2CC19E0633B6966A1400A803277274008288292120A01BB8A13ECC988D2E32C4F9DB84342A6CC613CAE82798DCF2CEA0000300001840004000060000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-[(2,4-diamino-6-propyl-pyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-isobutyl-3,4-dihydro-1H-phthalazin-2-yl]propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-[(2,4-diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-phthalazin-2-yl]-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1<I>S</I>)-1-(2-methylpropyl)-3,4-dihydro-1<I>H</I>-phthalazin-2-yl]propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-phthalazin-2-yl]propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-[[2,4-bis(azanyl)-6-propyl-pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-phthalazin-2-yl]propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-[(2,4-diamino-6-propyl-pyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-isobutyl-3,4-dihydro-1H-phthalazin-2-yl]propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H42N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37/h7-8,10-11,15,17,19,26,34H,6,9,12-14,16,18H2,1-5H3,(H4,32,33,35,36)/t26-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UPYRJRSUHGDXLM-SANMLTNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.33183922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H42N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C(=C2)OC)OC)CCC(=O)N3C(C4=CC=CC=C4CN3)CC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C(=C2)OC)OC)CCC(=O)N3[C@H](C4=CC=CC=C4CN3)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.33183922 40 1 1 0 0 0 0 0 1 -1