68908281 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 14 16 17 18 19 19 20 21 21 22 16 8 9 12 9 18 15 18 15 32 33 17 22 20 37 38 13 14 23 10 11 15 12 16 24 25 26 27 28 29 30 17 19 31 20 34 21 22 35 36 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 4.3211 4.6783 2.866 2 2.866 6.2781 8.2816 4.9889 3.732 3.732 4.6783 5.2619 5.9674 4.3211 2.866 4.9889 5.9674 2 6.6353 7.6138 7.9244 7.2566 5.403 5.8819 5.8396 6.5741 6.0953 3.8596 3.907 4.7826 1.4631 2.3291 3.403 6.4427 8.5311 7.4492 8.8883 8.089 2.1902 -1.1141 -1.3093 0.1907 1.6907 2.6027 0.3698 -2.0646 -0.8093 0.1907 0.4954 -0.3093 -2.2708 -2.8089 0.6907 1.4459 1.6521 -0.8093 0.9078 1.1141 2.0646 2.8089 -1.6031 -0.3093 -2.8775 -2.3986 -1.6641 -2.3948 -3.2704 -3.223 -1.1193 2.0007 2.0007 0.3185 2.1924 3.3982 0.4976 -0.2196 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 9 10 10 11 17 19 20 21 9 12 9 18 15 18 17 22 10 11 15 12 19 20 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073A0000000000000000000000000000001600000002C580000000000005801FE00001E00100000000C2CC19F043FF0DF4C1000A803B67764008280293702A009D821B864D888287AC0DDF1842588689002C8C9E71C88C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino-2-pyridyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)-(4-amino-2-pyridinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-(4-aminopyridin-2-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-(4-aminopyridin-2-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-azanylpyridin-2-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino-2-pyridyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N6O/c1-8(2)21-6-10(12-14(17)19-7-20-15(12)21)13(22)11-5-9(16)3-4-18-11/h3-8H,1-2H3,(H2,16,18)(H2,17,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZGKGCJGGTFKBBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.13855916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C=C(C2=C(N=CN=C21)N)C(=O)C3=NC=CC(=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C=C(C2=C(N=CN=C21)N)C(=O)C3=NC=CC(=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.13855916 22 0 0 0 0 0 0 0 1 -1