69690021 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 64 65 66 8 8 8 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 26 26 27 28 29 29 30 30 31 33 33 33 34 34 34 19 31 33 32 34 14 15 19 13 20 45 21 55 56 25 26 25 27 27 59 60 11 12 13 16 14 35 36 15 37 38 39 40 41 42 43 44 17 18 22 46 23 47 21 25 48 49 50 51 24 52 24 53 54 28 29 28 30 31 57 32 58 32 61 62 63 64 65 66 2 1 1 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 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 64 65 66 10.8603 2 2 10.8603 8.1282 12.8603 5.5301 6.3961 5.5301 9.8602 10.8603 9.3602 8.9942 11.3603 9.8602 9.8602 8.9942 10.7263 11.3603 7.2622 12.3603 8.9942 10.7263 9.8602 6.3961 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 11.4429 10.7526 8.8853 8.8853 9.3928 8.5957 11.8352 11.8352 9.2776 9.9679 8.1282 8.4573 11.2632 7.6607 6.8636 12.9429 12.2526 8.4573 11.2632 9.8602 13.4803 12.5503 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -2.9636 1.0247 -1.0236 -1.2315 0.5005 -2.9636 1.0005 -0.4995 -1.9995 0.5005 0.5005 -0.3655 1.0005 -0.3655 -1.2315 1.5005 2.0005 2.0005 -2.0976 1.0005 -2.0976 3.0005 3.0005 3.5005 0.5005 0.5005 -0.9995 -0.4995 1.0352 -1.0341 0.5213 -0.5203 2.0247 -2.0236 0.7126 1.1111 0.033 -0.764 1.4755 1.4755 -0.764 0.033 -1.4436 -1.8421 -0.1195 1.6905 1.6905 1.4755 1.4755 -1.8855 -1.487 3.3105 3.3105 4.1205 -2.9636 -3.5005 1.6551 -1.6541 -2.3095 -2.3095 2.0223 2.6447 2.027 -2.026 -2.6436 -2.0212 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 17 18 22 23 26 26 27 28 29 30 31 25 26 25 27 17 18 22 23 24 24 28 29 28 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A803277274008288292122A00998A0BEEC988D6EA2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-phenyl-1-piperidyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-4-phenyl-1-piperidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-phenylpiperidin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-phenylpiperidin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-phenyl-piperidin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-phenyl-piperidino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H32N6O3/c1-33-20-12-18-19(13-21(20)34-2)29-22(30-24(18)27)15-28-16-25(17-6-4-3-5-7-17)8-10-31(11-9-25)23(32)14-26/h3-7,12-13,28H,8-11,14-16,26H2,1-2H3,(H2,27,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGVUQBJSXLSZQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.25358890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)CN)C4=CC=CC=C4)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)CN)C4=CC=CC=C4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.25358890 34 0 0 0 0 0 0 0 1 -1