70817467 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 8 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 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 21 21 22 15 23 8 9 12 9 18 16 18 20 22 23 37 38 13 14 24 10 11 16 12 15 25 26 27 28 29 30 31 17 32 19 20 33 21 34 35 22 36 23 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 4.3211 9.5708 4.6783 2.866 2 7.6138 9.2136 4.9889 3.732 3.732 4.6783 5.2619 5.9674 4.3211 4.9889 2.866 5.9674 2 6.2781 6.6353 7.2566 7.9244 8.903 5.1815 5.8819 5.8396 6.5741 6.0953 3.8596 3.907 4.7826 2.866 1.4631 5.864 6.4427 7.4492 9.8203 8.7996 1.7533 1.0896 -1.551 -1.7463 -0.2463 0.6771 2.7844 -2.5015 -1.2463 -0.2463 0.0585 -0.7463 -2.7078 -3.2458 1.009 0.2537 1.2152 -1.2463 2.1657 0.4709 2.3719 1.6276 1.8338 -3.0909 -0.7463 -3.3144 -2.8356 -2.1011 -2.8318 -3.7073 -3.6599 0.8737 -1.5563 2.6272 -0.1184 2.9612 2.9122 3.2458 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 9 10 10 11 17 17 19 21 9 12 9 18 16 18 20 22 10 11 16 12 19 20 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 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 00000371C07BB0000000000000000000000000000001600000002C580000000000005801FE00001E00100000000C2CC19F043FB0DF4C1000A803B77774008280293702A009D821B864D88868FAC0DDF1942588688002C8C9E71C89C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(7-isopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[oxo-(7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)methyl]-2-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(7-isopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl)picolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N5O2/c1-9(2)21-7-12(11-6-18-8-20-16(11)21)14(22)10-3-4-13(15(17)23)19-5-10/h3-9H,1-2H3,(H2,17,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POAAYOYBWWEKBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.12257474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C=C(C2=CN=CN=C21)C(=O)C3=CN=C(C=C3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C=C(C2=CN=CN=C21)C(=O)C3=CN=C(C=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.12257474 23 0 0 0 0 0 0 0 1 -1