69981961 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 67 68 69 70 8 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 26 26 28 28 28 29 29 30 31 32 32 33 33 34 34 35 35 36 37 37 37 25 32 27 32 11 12 15 13 21 50 21 29 21 30 30 64 65 9 10 13 14 11 38 39 12 40 41 42 43 44 45 46 47 16 17 18 48 49 19 51 20 52 22 23 24 53 24 54 26 28 25 55 56 27 27 57 58 59 60 31 34 31 33 61 62 35 37 36 63 36 66 67 68 69 70 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 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 67 68 69 70 12.7972 13.602 9.1301 6.3981 4.666 5.5321 4.666 8.1301 7.6301 9.1301 8.1301 9.6301 7.2641 8.1301 9.6301 7.2641 8.9962 10.6301 7.2641 8.9962 5.5321 11.1301 11.1301 8.1301 12.1301 12.1301 12.6301 10.6301 3.8 4.666 3.8 13.705 2.9061 2.9061 2 2 2.9176 7.1552 7.1552 9.0225 9.7127 8.2378 7.5475 10.1051 10.1051 6.8656 7.6626 9.7378 9.0475 6.3981 6.7272 9.5331 6.7272 9.5331 10.8201 8.1301 12.4401 10.0932 10.3201 11.1671 14.3115 13.8968 2.9132 5.203 4.1291 1.4643 1.4643 2.2977 2.9248 3.5376 3.7556 2.3617 1.2865 -0.4456 -0.4456 -1.9456 -3.4456 -0.4456 0.4205 -0.4456 1.2865 0.4205 -0.9456 -1.4456 2.1525 -1.9456 -1.9456 2.1525 -2.9456 -2.9456 -0.9456 1.2865 3.0185 -3.4456 3.0185 1.2865 2.1525 0.4205 -0.9456 -2.4456 -1.9456 3.3504 -2.4802 -0.4109 -1.9664 -0.9247 -3.4802 0.819 0.0219 -1.0561 -0.6576 1.8971 1.4985 0.0219 0.819 -1.4205 -1.4205 2.7631 2.3646 0.1744 -1.6356 -1.6356 -3.2556 -3.2556 3.5555 -4.0656 0.7496 0.7305 -0.1165 0.1105 3.2217 3.94 0.2091 -3.7556 -3.7556 -2.2784 -0.6127 -3.4873 -4.1001 -3.473 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 14 14 16 17 18 18 19 20 22 23 25 26 29 29 30 31 33 34 35 21 29 21 30 16 17 19 20 22 23 24 24 26 25 27 27 31 34 31 33 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001200000003C78C1020000000048B1F400001E00100000000E0CC19E0733FEF7C81400A003266264008288292122A00998A03EEC989D2EA2C4F9DBA4342A6CC013CEE827B0D0D20FA0000140001240004000028000248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N2-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-phenyl-4-piperidyl]methyl]quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N2-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-phenyl-4-piperidinyl]methyl]quinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-<I>N</I>-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-N-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N2-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-phenyl-piperidin-4-yl]methyl]quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-5-methyl-quinazolin-2-yl)-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-phenyl-4-piperidyl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H33N5O2/c1-20-7-6-10-24-27(20)28(31)34-29(33-24)32-18-30(23-8-4-3-5-9-23)11-13-35(14-12-30)17-22-16-26-25(15-21(22)2)36-19-37-26/h3-10,15-16H,11-14,17-19H2,1-2H3,(H3,31,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NAXPEZSGIRWRHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.26342531 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H33N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=CC=C1)N=C(N=C2N)NCC3(CCN(CC3)CC4=CC5=C(C=C4C)OCO5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=CC=C1)N=C(N=C2N)NCC3(CCN(CC3)CC4=CC5=C(C=C4C)OCO5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.26342531 37 0 0 0 0 0 0 0 1 -1