647663 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 7 7 7 7 7 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 2 2 2 3 4 4 5 5 6 6 6 7 7 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 18 19 19 20 21 7 8 22 3 9 18 15 8 21 9 21 8 9 15 12 13 11 12 16 14 17 23 14 24 25 26 19 27 20 28 29 30 31 20 32 33 34 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 6.3136 2.9785 3.3836 5.4476 3.7155 4.5816 7.1796 5.4476 3.7155 8.9117 8.9117 8.0456 7.1796 8.0456 4.3723 9.8056 9.8056 2 10.7117 10.7117 4.5816 6.3136 8.0456 6.6427 8.0456 4.7864 9.7985 9.7985 2.1279 1.3933 1.8721 11.2474 11.2474 4.5816 -0.4799 -0.647 -1.5548 1.0201 1.0201 -0.4799 0.0201 0.0201 0.0201 0.0201 1.0201 -0.4799 1.0201 1.5201 -1.4517 -0.5146 1.5548 -0.4408 -0.0007 1.0409 1.5201 -1.0999 -1.0999 1.3301 2.1401 -1.9132 -1.1345 2.1747 0.1659 -0.3129 -1.0474 -0.3128 1.353 2.1401 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 4 5 5 6 6 6 7 7 10 10 10 11 11 13 16 17 19 3 9 15 8 21 9 21 8 9 15 12 13 11 12 16 14 17 14 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B80000000000000000000000000000001600000003C6080000000000058C1FC00001C00180000000C08C11B043FF0DEC81000A2023667640092842B3182A01DD8202864988828E2C0D9D184A408689802C8C8271080800E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-N-(2-naphthyl)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-methyl-N-(2-naphthalenyl)-4-pyrazolo[3,4-d]pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-<I>N</I>-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-N-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-N-naphthalen-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-(2-naphthyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13N5/c1-21-16-14(9-19-21)15(17-10-18-16)20-13-7-6-11-4-2-3-5-12(11)8-13/h2-10H,1H3,(H,17,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZKDFVLASZBIFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.11709544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=NC=NC(=C2C=N1)NC3=CC4=CC=CC=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=NC=NC(=C2C=N1)NC3=CC4=CC=CC=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.11709544 21 0 0 0 0 0 0 0 1 -1