5212 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 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 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 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 22 22 23 24 25 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 2 3 6 16 23 32 28 12 13 14 15 17 21 22 48 10 26 30 25 21 28 14 34 35 15 36 37 38 39 40 41 18 20 42 43 44 19 45 21 23 24 46 25 26 24 47 27 28 29 49 50 31 51 52 53 54 55 56 57 58 33 59 60 61 62 63 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 2 1 1 1 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 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 5.4641 4.9641 5.9641 8.9282 9.7942 4.5981 2.866 9.7942 11.6065 12.1901 8.9282 3.732 4.5981 2.866 3.732 6.3301 2 7.1962 8.0622 6.3301 8.9282 10.6603 8.0622 7.1962 11.6065 10.6603 11.9171 9.7942 12.8956 11.9171 13.2063 8.9282 9.7942 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 1.69 1.4631 2.31 7.1962 5.7932 7.1962 9.7942 11.8966 11.3033 12.9162 13.5095 11.3278 12.1097 12.5065 13.7956 13.3989 12.617 8.7162 8.3176 10.1042 10.3312 9.4842 -0.5 0.366 -1.366 1.5 -3 -1 -2 0 -1.8047 -1 -1.5 -0.5 -2 -1 -2.5 -0 -2.5 -0.5 -0 1 -0.5 -0.5 1 1.5 -0.1953 -1.5 0.7553 -2 0.9615 -2.7553 1.912 2.5 3 -0.0251 -0.0251 -2.5826 -1.8923 -0.4174 -1.1077 -2.975 -2.975 -1.9631 -2.81 -3.0369 -1.12 1.31 2.12 0.62 1.3749 0.8426 0.3418 0.8741 -2.9479 -3.3446 -2.5626 1.7194 2.5013 2.1046 3.0826 2.3923 2.4631 3.31 3.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 16 16 18 19 20 22 22 23 26 21 22 10 26 25 21 28 18 20 19 23 24 25 26 24 28 0 Compound Canonicalized 5 2015.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 838 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001600000003C408000000000004001C000001E04184000000C0CE1DE0633C793C80402AA0327727470D20C1127B00019D839BE5CD80C66BAC4FDFB96BDA8E6C811C8E9479CC8208E00800080000800000100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4<I>H</I>-pyrazolo[4,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-ethoxy-5-(4-methylpiperazino)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNRNXUUZRGQAQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.20492463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30N6O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.6 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)N4CCN(CC4)C)OCC)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)N4CCN(CC4)C)OCC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.20492463 33 0 0 0 0 0 0 0 1 -1