67441403 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 9 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 2 2 2 3 4 4 5 5 5 6 6 6 7 7 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 23 24 24 25 25 26 20 3 8 11 12 8 14 10 23 32 7 9 10 8 12 13 16 14 15 27 28 29 17 18 30 21 22 19 31 20 33 34 35 36 20 37 24 38 25 39 40 41 42 26 43 26 44 45 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 44 45 4.5981 6.4103 6.9939 4.5981 2.866 4.5981 5.4641 5.4641 4.5981 3.732 6.721 6.4103 5.4641 3.732 7.6995 3.732 5.4641 6.3301 3.732 4.5981 8.3673 8.0102 2 9.3458 8.9887 9.6565 6.1072 6.7004 6.6029 3.1951 3.1951 2.866 6.001 6.0201 6.8671 6.6401 3.1951 8.1747 7.5961 1.69 1.4631 2.31 9.7599 9.1813 10.2632 4.0591 -1.7456 -0.9409 -1.9409 0.0591 0.0591 -0.4409 -1.4409 1.0591 -0.4409 -2.6962 -0.1362 1.5591 -1.4409 -2.9024 1.5591 2.5591 1.0591 2.5591 3.0591 -2.1581 -3.8529 -0.4409 -2.3643 -4.0591 -3.3148 -2.7835 -3.3158 0.4532 -1.7509 1.2491 0.6791 2.8691 0.5222 0.7491 1.596 2.8691 -1.5687 -4.3144 0.096 -0.7509 -0.9778 -1.9028 -4.6484 -3.4427 8 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 6 6 7 7 9 9 10 13 15 15 16 17 19 21 22 24 25 3 8 12 8 14 7 10 8 12 13 16 14 17 21 22 19 20 20 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81000000000000000000000000000001600000003C608000000000005801FC00001D00180000000C08C11B0C3FF0DEC81000A2023667640092842B3192A01DD8A02874988868E2C0D9D194A408689802C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-(4-fluoro-2-methyl-phenyl)-N-methyl-pyrazolo[3,4-b]pyridin-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluoro-2-methylphenyl)-N-methyl-1-(phenylmethyl)-5-pyrazolo[3,4-b]pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-(4-fluoro-2-methylphenyl)-<I>N</I>-methylpyrazolo[3,4-b]pyridin-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-(4-fluoro-2-methylphenyl)-N-methylpyrazolo[3,4-b]pyridin-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluoranyl-2-methyl-phenyl)-N-methyl-1-(phenylmethyl)pyrazolo[3,4-b]pyridin-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-benzyl-4-(4-fluoro-2-methyl-phenyl)pyrazolo[3,4-b]pyridin-5-yl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19FN4/c1-14-10-16(22)8-9-17(14)20-18-11-25-26(13-15-6-4-3-5-7-15)21(18)24-12-19(20)23-2/h3-12,23H,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KATZCDZHXZUKKJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.15937479 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19FN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)F)C2=C3C=NN(C3=NC=C2NC)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)F)C2=C3C=NN(C3=NC=C2NC)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.15937479 26 0 0 0 0 0 0 0 1 -1