69238336 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 17 17 17 8 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 57 58 21 26 9 15 42 10 43 44 15 19 17 19 11 12 32 13 14 33 13 34 35 14 36 37 38 39 40 41 16 17 18 20 21 45 23 22 46 22 47 24 48 25 49 27 28 50 51 52 29 53 30 54 31 55 31 56 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 23 19 48 24 25 49 3 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 13.1454 0 7.5792 4.4191 7.9492 11.4133 8.8152 7.9492 8.8152 10.5473 8.8152 9.6813 9.6813 10.5473 7.9492 7.0832 7.0832 6.1892 8.8152 6.1892 5.2832 5.2832 9.6813 9.6813 10.5473 3.5511 11.4133 10.5473 12.2793 11.4133 12.2793 8.8152 10.5473 8.2047 8.6032 10.0798 9.2827 9.2827 10.0798 11.1579 10.7593 7.4123 11.4133 11.9502 6.1964 6.1964 4.7474 10.2182 9.1443 3.8591 3.013 3.2432 11.4133 10.0103 12.8163 11.4133 1 8.5792 8.62 5.6265 11.253 3.5958 2.62 0.62 4.12 5.62 2.12 1.12 1.12 2.62 0.62 2.12 3.62 4.12 5.12 3.5853 5.12 5.6547 4.0992 5.1408 5.62 6.62 7.12 4.0925 6.62 8.12 7.12 8.62 8.12 2.74 0.5 1.2277 0.5374 3.095 3.095 0.1451 0.1451 2.0123 2.7026 2.31 0 0.93 2.9654 6.2746 5.4529 5.31 6.93 4.6306 4.4004 3.5544 6 8.43 6.81 9.24 5.6265 11.253 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 7 7 8 8 15 16 16 17 18 20 21 23 25 25 27 28 29 30 15 19 17 19 16 17 18 20 21 22 22 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 531 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000600000000000000000000000000000000003C60C1000000000000B1F400001E02100000000C2EC19F2633F6F6C81400A003266264008288292127A00998A03E6E988C2EA2C5FBDB8434286CD013C8E827B0C0100E04400100000200000881020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-[2-[2-(4-chlorophenyl)vinyl]-6-methoxy-quinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxy-4-quinazolinyl]cyclohexane-1,4-diamine;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>N</I>-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxy-quinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminocyclohexyl)-[2-[2-(4-chlorophenyl)vinyl]-6-methoxy-quinazolin-4-yl]amine;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25ClN4O.2ClH/c1-29-19-11-12-21-20(14-19)23(26-18-9-7-17(25)8-10-18)28-22(27-21)13-4-15-2-5-16(24)6-3-15;;/h2-6,11-14,17-18H,7-10,25H2,1H3,(H,26,27,28);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYEWWANVNBZKBV-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.125045 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27Cl3N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2NC3CCC(CC3)N)C=CC4=CC=C(C=C4)Cl.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2NC3CCC(CC3)N)C=CC4=CC=C(C=C4)Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.125045 31 0 0 0 1 0 1 0 3 -1