68724944 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 17 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 19 19 20 20 22 22 23 23 24 24 24 25 25 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 61 21 30 8 9 12 10 11 13 13 16 13 17 16 24 46 10 34 35 11 36 37 38 39 40 41 14 15 19 42 20 43 18 18 22 23 21 44 21 45 25 47 26 48 27 49 50 26 51 52 28 29 31 53 32 54 55 56 57 33 58 33 59 60 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 12.7615 10.13 6.6659 4.9338 4.0678 3.2018 3.2018 5.7998 6.6659 4.9338 5.7998 7.5319 4.0678 7.5319 8.3979 3.2018 2.3358 2.3358 8.3979 9.264 9.264 1.4418 1.4418 4.0678 0.5357 0.5357 4.0678 4.9338 3.2018 10.13 4.9338 3.2018 4.0678 6.1984 5.4013 6.8779 7.2764 4.7218 4.3232 5.4013 6.1984 6.995 8.3979 8.3979 9.8009 2.6648 1.449 1.449 4.6784 4.2798 0 0 5.4708 2.6648 10.75 10.13 9.51 5.4708 2.6648 4.0678 13.7615 5.6186 10.12 8.12 7.12 5.62 7.12 4.12 8.62 7.12 8.12 6.62 8.62 6.62 9.62 8.12 5.12 6.62 5.62 10.12 8.62 9.62 7.1547 5.0853 3.62 6.6408 5.5992 2.62 2.12 2.12 11.12 1.12 1.12 0.62 9.095 9.095 6.5374 7.2277 8.7026 8.0123 6.145 6.145 9.93 7.5 10.74 8.31 3.81 7.7746 4.4654 3.5123 4.2026 6.9529 5.2871 2.43 2.43 11.12 11.74 11.12 0.81 0.81 0 5.6186 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 14 15 16 17 17 18 19 20 22 23 25 27 27 28 29 31 32 13 16 13 17 14 15 19 20 18 18 22 23 21 21 25 26 26 28 29 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07BA0000400000000000000000000000000000000003C78C1020000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998A03E6C988C6EA2C4F9DB9434286CC013C8E827B0C0000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-methoxyphenyl)-1-piperazinyl]-N-(phenylmethyl)-4-quinazolinamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(phenylmethyl)quinazolin-4-amine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-[2-[4-(4-methoxyphenyl)piperazino]quinazolin-4-yl]amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N5O.ClH/c1-32-22-13-11-21(12-14-22)30-15-17-31(18-16-30)26-28-24-10-6-5-9-23(24)25(29-26)27-19-20-7-3-2-4-8-20;/h2-14H,15-19H2,1H3,(H,27,28,29);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXKFEIUAOQWOPT-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.1982382 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H28ClN5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.1982382 33 0 0 0 0 0 0 0 2 -1