25189271 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 17 16 9 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 15 15 15 16 16 17 18 18 18 20 20 21 21 22 22 22 23 23 24 24 26 26 26 12 19 26 25 6 9 10 13 14 34 17 10 19 14 19 12 27 28 11 14 17 16 29 15 30 31 18 32 33 20 21 35 22 36 37 23 38 24 39 40 41 42 25 43 25 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 12 1 9 16 29 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 7.5013 2 8.0761 5.5443 3.732 6.1279 3.732 2.866 5.855 4.5981 4.5981 6.8335 2.866 3.732 2.866 7.1441 5.5443 2 2.866 8.1226 6.4763 2 8.4333 6.787 7.7654 2 5.2411 5.8344 6.6408 2.2554 2.654 3.4766 3.0781 4.269 5.7369 1.3894 1.788 8.5367 5.8696 2.62 2 1.38 9.04 6.3729 1.38 2 2.62 -0.8354 -0.6182 -5.3818 -0.423 2.3818 0.3818 -0.6182 0.8818 -1.3735 -0.1182 0.8818 -1.5797 2.8818 1.3818 3.8818 -2.5302 1.1865 4.3818 -0.1182 -2.7364 -3.2745 5.3818 -3.687 -4.225 -4.4313 -1.6182 -1.4608 -1.9931 -0.9904 2.9894 2.2992 3.7741 4.4644 2.6918 1.7758 4.4894 3.7992 -2.275 -3.1467 5.3818 6.0018 5.3818 -3.8148 -4.6865 -1.6182 -2.2382 -1.6182 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 4 4 6 7 7 8 8 10 11 11 12 16 16 20 21 23 24 6 10 17 10 19 14 19 11 14 17 1 20 21 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81004400000000000000000000000001600000003C400000000000005801FC00001D06180000000C03C11B4CBFB0DEC81008A2023267640092D42B6180A01DD8A02846988828A2C1D951C4A408289802C888271080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-(methylthio)-4-pyrazolo[3,4-d]pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-1-[2-chloranyl-2-(4-fluorophenyl)ethyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl-[1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-(methylthio)pyrazolo[3,4-d]pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21ClFN5S/c1-3-4-9-21-16-14-10-22-25(17(14)24-18(23-16)26-2)11-15(19)12-5-7-13(20)8-6-12/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,21,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KAENOIXEDCUPLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.1190227 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21ClFN5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C2C=NN(C2=NC(=N1)SC)CC(C3=CC=C(C=C3)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C2C=NN(C2=NC(=N1)SC)CC(C3=CC=C(C=C3)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.1190227 26 1 0 1 0 0 0 0 1 -1