71768271 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 10 11 11 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 9 12 29 9 11 17 20 40 17 21 22 25 7 13 14 27 10 15 9 10 16 28 12 17 19 31 32 33 34 35 36 18 30 18 37 38 21 39 22 41 42 43 23 24 44 26 45 26 46 47 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 46 47 5.5443 5.5443 3.732 2.866 3.732 9.1279 8.6279 7.1279 6.1279 7.6279 4.5981 4.5981 10.1279 8.6279 9.1279 7.6279 3.732 8.6279 3.732 2.866 2.866 2.866 2 2 3.732 2.866 9.4379 7.3179 5.7369 9.7479 10.1279 10.7479 10.1279 8.091 8.3179 9.1648 7.3179 8.9379 3.732 4.269 2.654 2.2554 2.3291 1.4631 1.4631 4.269 2.866 2.8577 1.2482 0.053 1.553 -1.947 0.3209 1.187 2.053 2.053 1.187 1.553 2.553 0.3209 -0.5451 2.053 2.919 1.053 2.919 3.053 -0.447 2.553 -1.447 -1.947 -2.947 -2.947 -3.447 -0.216 0.65 3.447 2.053 -0.2991 0.3209 0.9409 -0.2351 -1.082 -0.8551 3.4559 3.4559 3.673 -0.257 0.1356 -0.5547 2.863 -1.637 -3.257 -3.257 -4.067 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 7 7 8 8 11 11 12 15 16 19 22 23 24 25 9 12 9 11 17 21 22 25 10 15 10 16 12 17 19 18 18 21 23 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C588000000000005801FE00001C00100000000D08C11F043FF0B6C99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-isopropylphenyl)-N-(2-pyridylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-propan-2-ylphenyl)-N-(2-pyridinylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-propan-2-ylphenyl)-<I>N</I>-(pyridin-2-ylmethyl)-1<I>H</I>-imidazo[4,5-c]pyridin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-m-cumenyl-1H-imidazo[4,5-c]pyridin-4-yl)-(2-pyridylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N5/c1-14(2)15-6-5-7-16(12-15)20-25-18-9-11-23-21(19(18)26-20)24-13-17-8-3-4-10-22-17/h3-12,14H,13H2,1-2H3,(H,23,24)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SFHNKXOSHPKBEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.17969569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC(=C1)C2=NC3=C(N2)C=CN=C3NCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC(=C1)C2=NC3=C(N2)C=CN=C3NCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.17969569 26 0 0 0 0 0 0 0 1 -1