6602942 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 17 8 8 7 7 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 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 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 28 28 28 29 29 30 30 31 32 32 32 33 33 33 63 18 26 17 11 12 15 13 14 16 17 23 45 8 23 27 25 27 29 27 30 13 34 35 14 36 37 38 39 40 41 17 42 43 18 19 20 21 44 22 46 22 47 48 24 25 49 28 50 51 52 53 54 55 31 32 31 33 56 57 58 59 60 61 62 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 5.1978 1.5407 6.8312 4.9291 3.4428 7.3665 9.1265 9.9355 8.2605 9.9926 3.9781 5.137 3.2349 4.3939 5.6723 2.6997 6.6233 1.7486 2.9076 1.0055 2.1644 1.2134 8.3175 8.6265 9.6265 0.5897 9.1265 10.2143 8.2605 9.9926 9.1265 7.3945 10.8586 4.2691 3.4895 5.4656 5.7119 2.9064 2.6601 4.1028 4.8825 5.9633 5.1837 3.4972 7.2376 0.4158 2.2934 0.7526 8.2621 0.7812 0 0.3981 9.7127 10.5787 10.7159 9.1265 7.7045 6.8576 7.0845 11.1686 11.3955 10.5486 6.1978 0 6.0409 6.1431 6.7611 5.4229 7.7904 8.0691 7.4814 9.5691 9.5691 7.0701 5.783 6.401 5.1138 7.4302 4.7537 7.1212 5.0628 3.7756 4.3936 3.1064 3.4155 7.4814 6.5303 6.5303 6.3499 9.0691 5.7213 10.5691 10.5691 11.0691 11.0691 11.0691 7.6176 7.4518 5.2572 6.0152 6.9268 6.1688 4.5664 4.7321 7.9777 7.812 3.584 8.3968 4.5852 2.5 3.0006 6.0287 6.9396 6.5415 5.7603 5.3568 5.2197 6.0857 11.6891 11.6061 11.3791 10.5322 10.5322 11.3791 11.6061 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 10 16 16 18 19 20 21 23 24 29 30 8 23 25 27 29 27 30 18 19 20 21 22 22 24 25 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 605 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000001600000003C588000000000000001F000001E0018000000080CC1960633F697C81400AA0127727400928C2B2122A01D9820BF6C988E6E22C4F9FB95B4287CDD13D8E8279040000000000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-3-pyrazolyl]-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-[4-(2-methoxyphenyl)piperazino]acetamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29N7O2.ClH/c1-16-13-17(2)25-23(24-16)30-21(14-18(3)27-30)26-22(31)15-28-9-11-29(12-10-28)19-7-5-6-8-20(19)32-4;/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,31);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VGOGGCHGCSDMFW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.2149509 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30ClN7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=N1)N2C(=CC(=N2)C)NC(=O)CN3CCN(CC3)C4=CC=CC=C4OC)C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=N1)N2C(=CC(=N2)C)NC(=O)CN3CCN(CC3)C4=CC=CC=C4OC)C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.2149509 33 0 0 0 0 0 0 0 2 -1