6918523 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 16 8 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 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 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 25 26 27 28 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 2 3 7 19 25 33 30 12 15 18 17 51 23 24 55 10 27 32 26 24 30 13 16 37 14 38 39 15 40 41 42 43 17 44 45 46 47 48 49 50 20 22 21 52 24 25 28 53 26 27 28 29 30 54 31 56 57 34 58 59 60 61 62 35 63 64 65 66 67 36 68 69 70 71 72 2 2 1 1 1 1 2 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 1 1 1 2 1 1 1 1 2 2 1 1 2 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 12 6 13 16 37 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 62 63 64 65 66 67 68 69 70 71 72 7.0468 6.5468 7.5468 10.5109 11.3769 2.6691 6.1808 11.3769 13.1891 13.7728 10.5109 3.5827 3.4782 2.5 2 4.4487 5.3147 2.4612 7.9128 8.7788 9.6448 7.9128 12.2429 10.5109 9.6448 13.1891 12.2429 8.7788 13.4998 11.3769 14.4783 13.4998 10.5109 14.789 11.3769 11.3769 3.5502 4.0982 3.543 2.6916 1.9336 1.4984 1.5851 4.0502 4.8472 5.7133 4.9162 1.8548 2.3323 3.0677 6.1808 8.7788 7.3759 8.7788 11.3769 13.4792 12.886 14.4989 15.0921 12.9105 13.6924 14.0891 10.2988 9.9003 15.3783 14.9816 14.1997 11.589 11.9875 11.9969 11.3769 10.7569 -1 -0.134 -1.866 1 -3.5 -1.4067 -1.5 -0.5 -2.3047 -1.5 -2 -1 -0.0055 0.2024 -0.6636 -1.5 -1 -2.3849 -0.5 -1 -0.5 0.5 -1 -1 0.5 -0.6953 -2 1 0.2553 -2.5 0.4615 -3.2553 2 1.412 2.5 3.5 -1.6192 -0.0055 0.6111 0.7921 0.4546 -0.2992 -1.1243 -1.975 -1.975 -0.5251 -0.5251 -2.256 -2.9913 -2.5138 -2.12 -1.62 0.81 1.62 0.12 0.8749 0.3426 -0.1582 0.3741 -3.4479 -3.8446 -3.0626 2.5826 1.8923 1.2194 2.0013 1.6046 1.9174 2.6077 3.5 4.12 3.5 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 12 19 19 20 21 22 23 23 25 27 23 24 10 27 26 24 30 16 20 22 21 25 28 26 27 28 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 894 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800400000000000000000000000000162C0000030400000000000004001C000001E04184000000C2CE1DE0633C793C80402AA0327727470D20C1127B00019D8B9BE5CD80C66BAC4FDFB96BDA8E6D811C8E9479CC8208E00800080000800000100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxybenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-7-oxo-3-propyl-4<I>H</I>-pyrazolo[4,3-d]pyrimidin-5-yl)-<I>N</I>-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-7-oxidanylidene-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(7-keto-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYFNEFQTYQPVOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.25187482 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H36N6O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.25187482 36 1 0 1 0 0 0 0 1 -1