25185688 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 35 16 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 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 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 13 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 9 18 28 4 8 10 14 12 15 33 10 18 12 18 9 29 30 13 31 11 12 14 16 17 32 19 34 35 20 36 21 37 22 23 24 38 24 39 25 40 26 41 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 9 1 8 13 31 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 7.5013 2 5.5443 6.1279 3.732 3.732 2.866 5.855 6.8335 4.5981 4.5981 3.732 7.1441 5.5443 2.866 8.1226 6.4763 2.866 2.866 8.4333 6.787 2 3.732 7.7654 2 3.732 2.866 2 5.2411 5.8344 6.6408 5.7369 4.269 2.2554 2.654 8.5367 5.8696 9.04 6.3729 1.4631 4.269 7.9581 1.4631 4.269 2.866 1.38 2 2.62 -1.5607 -1.3435 -1.1482 -0.3435 1.6565 -1.3435 0.1565 -2.0987 -2.305 -0.8435 0.1565 0.6565 -3.2555 0.4612 2.1565 -3.4617 -3.9998 -0.8435 3.1565 -4.4122 -4.9503 3.6565 3.6565 -5.1565 4.6565 4.6565 5.1565 -2.3435 -2.1861 -2.7184 -1.7156 1.0506 1.9665 2.2642 1.5739 -3.0002 -3.8719 -4.5401 -5.4118 3.3465 3.3465 -5.7458 4.9665 4.9665 5.7765 -2.3435 -2.9635 -2.3435 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 6 6 7 7 9 10 11 11 13 13 16 17 19 19 20 21 22 23 25 26 4 10 14 10 18 12 18 1 11 12 14 16 17 20 21 22 23 24 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B80004010000000000000000000000001600000003C608000000000005801FC00001C0458000001CC00C11B04BFB0DEC81008A2023267640092D42B6180A01DD8A02844B88828A2C0D95184A408688802C888371080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-1-(2-bromo-2-phenyl-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 1-(2-bromo-2-phenylethyl)-6-(methylthio)-N-(phenylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-1-(2-bromo-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-1-(2-bromo-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-bromanyl-2-phenyl-ethyl)-6-methylsulfanyl-N-(phenylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-[1-(2-bromo-2-phenyl-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/C21H20BrN5S/c1-28-21-25-19(23-12-15-8-4-2-5-9-15)17-13-24-27(20(17)26-21)14-18(22)16-10-6-3-7-11-16/h2-11,13,18H,12,14H2,1H3,(H,23,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DYYCEEKDQUZBGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.06228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20BrN5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Br)NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Br)NCC4=CC=CC=C4 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 2021.05.07 453.06228 28 1 0 1 0 0 0 0 1 -1