68908256 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 20 21 22 16 8 9 12 9 18 15 18 15 32 33 17 21 21 37 38 13 14 23 10 11 15 12 16 24 25 26 27 28 29 30 17 19 31 20 34 22 35 22 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 1 2 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 7.5673 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 7.2566 7.9244 5.403 5.8819 5.8396 6.5741 6.0953 3.8596 3.907 4.7826 1.4631 2.3291 3.403 6.4427 8.0279 8.5311 8.1739 7.1532 1.4842 -1.82 -2.0153 -0.5153 0.9847 1.8967 3.0534 -2.7706 -1.5153 -0.5153 -0.2106 -1.0153 -2.9768 -3.5149 -0.0153 0.7399 0.9462 -1.5153 0.2018 0.4081 2.1029 1.3586 -2.3091 -1.0153 -3.5835 -3.1046 -2.3701 -3.1008 -3.9763 -3.9289 -1.8253 1.2947 1.2947 -0.3875 -0.0534 1.4864 3.1813 3.5149 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 21 10 11 15 12 19 20 22 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 00000371E073A0000000000000000000000000000001600000002C580000000000005801FE00001E00100000000C2CC19F043FB0DF4C1000A803B67764008280293702A009D821B864D88828FAC0DDF1842588689002C8C9E71C88C00E80000000000000000000000000000000000000000000 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)-(6-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)-(6-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)-(6-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)-(6-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)-(6-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)-(6-amino-2-pyridyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N6O/c1-8(2)21-6-9(12-14(17)18-7-19-15(12)21)13(22)10-4-3-5-11(16)20-10/h3-8H,1-2H3,(H2,16,20)(H2,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJNBLYKDVVTQGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 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