67717859 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 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 33 34 62 63 24 33 12 13 14 19 20 49 20 22 20 23 23 28 51 10 11 35 36 12 37 38 13 39 40 41 42 43 44 15 16 17 45 18 46 19 47 19 48 22 23 25 24 26 27 50 27 52 53 29 30 31 54 32 55 34 56 34 57 58 59 60 61 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 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 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 0 3.0116 7.4765 10.957 10.957 9.2249 10.0909 9.2249 10.957 11.823 10.0909 11.823 10.0909 10.957 10.0909 11.823 10.0909 11.823 10.957 10.0909 8.3589 8.3589 9.2249 7.4649 7.4649 6.5589 6.5589 10.0909 10.0909 10.957 10.957 11.823 6.6163 11.823 11.3555 10.5584 12.4336 12.035 9.8789 9.4803 12.035 12.4336 9.4803 9.8789 9.554 12.3599 9.554 12.3599 11.4939 7.4721 8.688 6.0231 6.0231 9.554 10.957 10.957 12.3599 6.9325 6.083 6.3001 12.3599 1 4.0116 5.796 5.796 6.6546 9.62 5.62 5.62 4.12 2.62 11.62 11.12 11.12 10.12 10.12 8.62 8.12 8.12 7.12 7.12 6.62 5.12 4.12 5.12 3.62 5.6547 3.5853 5.1408 4.0992 2.12 1.12 2.62 0.62 2.12 7.1646 1.12 12.0949 12.0949 11.0123 11.7026 11.7026 11.0123 9.5374 10.2277 10.2277 9.5374 8.43 8.43 6.81 6.81 5.31 2.9654 2.31 5.4529 3.7871 0.81 3.24 0 2.43 7.6979 7.4808 6.6313 0.81 5.796 5.796 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 14 15 16 17 18 21 21 21 22 24 25 26 28 28 29 30 31 32 20 22 20 23 15 16 17 18 19 19 22 23 25 24 26 27 27 29 30 31 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 556 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 4 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 00000371E07BA0000600000000000000000000000000000000003C78C1020000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264048288292162A00998202F6C988E2EE2C4F9DB8534286CD013D8E827B0C0100E00008100000210000001020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-N4-phenyl-N2-[4-(1-piperidyl)phenyl]quinazoline-2,4-diamine;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-N4-phenyl-N2-[4-(1-piperidinyl)phenyl]quinazoline-2,4-diamine;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-4-<I>N</I>-phenyl-2-<I>N</I>-(4-piperidin-1-ylphenyl)quinazoline-2,4-diamine;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)quinazoline-2,4-diamine;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-N4-phenyl-N2-(4-piperidin-1-ylphenyl)quinazoline-2,4-diamine;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-anilino-8-methoxy-quinazolin-2-yl)-(4-piperidinophenyl)amine;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N5O.2ClH/c1-32-23-12-8-11-22-24(23)29-26(30-25(22)27-19-9-4-2-5-10-19)28-20-13-15-21(16-14-20)31-17-6-3-7-18-31;;/h2,4-5,8-16H,3,6-7,17-18H2,1H3,(H2,27,28,29,30);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KQBLKGBHJAAMQG-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.1749160 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H29Cl2N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 498.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC2=C1N=C(N=C2NC3=CC=CC=C3)NC4=CC=C(C=C4)N5CCCCC5.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC2=C1N=C(N=C2NC3=CC=CC=C3)NC4=CC=C(C=C4)N5CCCCC5.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.1749160 34 0 0 0 0 0 0 0 3 -1