25185400 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 17 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 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 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 15 15 15 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 29 29 30 10 16 20 4 8 9 14 12 15 35 9 16 12 16 10 31 32 11 13 33 12 14 17 18 34 19 36 37 21 38 22 39 25 26 23 40 41 24 42 24 43 29 44 45 46 27 47 28 48 30 49 30 50 51 52 53 54 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 1 8 13 33 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 8.3673 2.866 6.4103 6.9939 4.5981 4.5981 3.732 6.721 5.4641 7.6995 5.4641 4.5981 8.0102 6.4103 3.732 3.732 8.9887 7.3423 3.732 2.866 9.2993 7.653 2 8.6315 2.866 4.5981 2.866 4.5981 2 3.732 6.1072 6.7004 7.5069 6.6029 5.135 3.1215 3.52 9.4027 6.7356 3.0781 3.4766 9.906 7.2389 1.788 1.3894 8.8241 2.3291 5.135 2.3291 5.135 1.38 2 2.62 3.732 -1.5607 -1.3435 -1.1482 -0.3435 1.6565 -1.3435 0.1565 -2.0987 -0.8435 -2.305 0.1565 0.6565 -3.2555 0.4612 2.1565 -0.8435 -3.4617 -3.9998 3.1565 -2.3435 -4.4122 -4.9503 -2.8435 -5.1565 3.6565 3.6565 4.6565 4.6565 -3.8435 5.1565 -2.1861 -2.7184 -1.7156 1.0506 1.9665 2.2642 1.5739 -3.0002 -3.8719 -2.9261 -2.2358 -4.5401 -5.4118 -2.2609 -2.9512 -5.7458 3.3465 3.3465 4.9665 4.9665 -3.8435 -4.4635 -3.8435 5.7765 8 8 8 8 8 8 8 8 3 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 17 18 19 19 21 22 25 26 27 28 4 9 14 9 16 12 16 11 1 12 14 17 18 21 22 25 26 24 24 27 28 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80004400000000000000000000000001600000003C608000000000005801FC00001C06180000000C03C55B44BFB0DEC81008A2023267640092D42B6180B01DD8A02846988828A2E1D951C4A408688802C888271080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-1-(2-chloro-2-phenyl-ethyl)-6-propylsulfanyl-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-chloro-2-phenylethyl)-N-(phenylmethyl)-6-(propylthio)-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-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[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-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloranyl-2-phenyl-ethyl)-N-(phenylmethyl)-6-propylsulfanyl-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-chloro-2-phenyl-ethyl)-6-(propylthio)pyrazolo[3,4-d]pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24ClN5S/c1-2-13-30-23-27-21(25-14-17-9-5-3-6-10-17)19-15-26-29(22(19)28-23)16-20(24)18-11-7-4-8-12-18/h3-12,15,20H,2,13-14,16H2,1H3,(H,25,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGYXMFATLWTNBT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.1440947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24ClN5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Cl)NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Cl)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 2021.05.07 437.1440947 30 1 0 1 0 0 0 0 1 -1