661007 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 24 24 25 2 7 8 13 11 17 29 8 21 11 21 23 25 10 12 9 11 13 14 18 16 26 27 15 28 16 20 30 19 31 32 33 34 35 22 23 36 37 38 39 24 40 41 25 42 43 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 5.5443 6.1279 3.732 3.732 2.866 2 5.855 4.5981 4.5981 5.1871 3.732 6.8335 5.5443 5.4978 6.4763 7.1441 2.866 4.2086 2.866 6.787 2.866 3.732 2 3.732 2.866 7.2475 5.7369 5.0837 4.269 7.7508 2.2554 2.654 4.3365 3.6019 4.0808 6.1976 6.9796 7.3763 2.3291 4.269 1.4631 4.269 2.866 -1.2513 -0.4466 1.5534 -1.4466 0.0534 4.5534 -2.2018 -0.9466 0.0534 -2.9462 0.5534 -2.4081 0.3581 -3.8967 -4.1029 -3.3586 2.0534 -2.7399 3.0534 -5.0534 -0.9466 3.5534 3.5534 4.5534 5.0534 -1.9466 0.9475 -4.3581 1.8634 -3.4864 2.1611 1.4708 -2.1333 -2.6121 -3.3466 -5.246 -5.6427 -4.8608 -1.2566 3.2434 3.2434 4.8634 5.6734 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 12 14 15 19 19 22 24 2 8 13 8 21 11 21 23 25 10 12 9 11 13 14 16 15 16 22 23 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C588000000000005801FE00001C00180000000C08C11B043FF0DEC81000A2023667640092842B3182A01DD8A03864988828E2C0D9D184A408688802C8C8271080400E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,4-dimethylphenyl)-N-(3-pyridylmethyl)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-(2,4-dimethylphenyl)-N-(3-pyridinylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,4-dimethylphenyl)-<I>N</I>-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(3-pyridylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N6/c1-13-5-6-17(14(2)8-13)25-19-16(11-24-25)18(22-12-23-19)21-10-15-4-3-7-20-9-15/h3-9,11-12H,10H2,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNLPPLUFMNGGSF-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 2021.05.07 330.15929460 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NCC4=CN=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NCC4=CN=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.15929460 25 0 0 0 0 0 0 0 1 -1