44539571 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 46 47 8 7 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 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 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 12 12 13 14 14 16 16 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 22 11 12 14 11 13 15 17 15 40 41 19 21 8 9 11 29 10 30 31 10 32 33 34 35 13 15 16 17 36 18 19 37 20 38 39 21 42 22 23 24 25 26 43 27 44 28 45 28 46 47 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 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 46 47 5.2531 3.732 5.2619 2 2.866 6.2781 4.9889 5.8807 4.5365 5.4283 4.6783 3.732 4.6783 2.866 2.866 4.9889 2 4.3211 5.9674 4.6318 5.6103 5.9209 6.8994 7.5673 7.2101 8.5458 8.1886 8.8564 5.4597 6.1612 6.4336 4.256 3.9836 5.9812 5.1478 2.866 1.4631 3.7144 6.3815 2.3291 3.403 4.2177 7.3747 6.796 8.9598 8.3812 9.4631 -3.916 1.9351 1.4351 0.9351 -0.5649 -1.4768 3.1904 3.6428 4.0822 4.5346 2.2399 0.9351 0.6304 2.4351 0.4351 -0.3201 1.9351 -1.0644 -0.5263 -2.0149 -2.2212 -3.1717 -3.3779 -2.6336 -4.3284 -2.8398 -4.5346 -3.7903 2.7869 3.0899 3.9234 4.6351 3.8017 4.8152 5.0875 3.0551 2.2451 -0.9366 -0.0649 -0.8749 -0.8749 -2.4764 -2.0443 -4.7899 -2.3783 -5.124 -3.9182 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 4 6 6 12 12 14 16 16 18 20 23 23 24 25 26 27 11 12 14 11 13 15 17 19 21 13 15 17 18 19 20 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07BA0000000000000000000000000006001600000003C588000000000005801FC00001E00100000000D0CC19F043DF0B74C1800A803B677640082802D3712A009D821B874D88868F2C0DDF1942508688002C8C9A71888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(8-amino-3-cyclobutyl-imidazo[1,5-a]pyrazin-1-yl)-2-pyridyl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(8-amino-3-cyclobutyl-1-imidazo[1,5-a]pyrazinyl)-2-pyridinyl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)pyridin-2-yl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)pyridin-2-yl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(8-azanyl-3-cyclobutyl-imidazo[1,5-a]pyrazin-1-yl)pyridin-2-yl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(8-amino-3-cyclobutyl-imidazo[1,5-a]pyrazin-1-yl)-2-pyridyl]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19N5O/c23-21-19-18(26-22(15-7-4-8-15)27(19)12-11-24-21)16-9-10-17(25-13-16)20(28)14-5-2-1-3-6-14/h1-3,5-6,9-13,15H,4,7-8H2,(H2,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APOKKTYEMFXRPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.15896025 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CN=C(C=C4)C(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CN=C(C=C4)C(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.15896025 28 0 0 0 0 0 0 0 1 -1