69884521 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 8 8 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 24 25 27 27 27 28 29 29 30 31 31 33 34 34 34 35 35 35 18 19 30 34 32 35 11 12 13 21 26 53 26 33 28 33 9 10 36 37 11 38 39 12 40 41 42 43 44 45 14 15 16 46 17 47 18 48 18 49 20 22 23 27 23 25 25 50 51 26 28 29 52 54 55 56 31 30 57 32 32 58 59 60 61 62 63 64 65 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 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 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 64 65 9.7872 2.866 2.866 13.2742 6.3465 7.2641 6.358 15.0177 15.0062 14.1575 14.1344 13.2858 12.4025 12.3909 11.5423 11.5192 10.6705 10.659 8.927 8.0553 7.2067 8.9386 7.1951 5.4641 8.0784 6.358 8.0437 5.4641 4.5981 3.732 4.5981 3.732 7.2641 2 2.866 15.627 15.2365 15.2115 15.6179 14.5615 13.7645 13.7304 14.5274 13.0805 12.674 12.9242 11.5495 11.512 10.1372 9.4791 6.6546 8.0856 5.806 7.4238 8.0366 8.6637 4.5981 4.5981 7.7998 2.31 1.4631 1.69 3.486 2.866 2.246 -2.5473 0.5272 2.5272 -0.5875 -0.5074 1.0064 2.5619 0.3924 -0.6075 0.9024 -1.0975 0.4124 -1.0774 -2.0774 -0.5675 -2.5673 -1.0574 -2.0574 -2.0373 -2.5273 -1.0174 -1.0374 -2.0173 1.0272 -0.5274 0.4926 -3.5272 2.0272 0.5272 1.0272 2.5272 2.0272 2.048 1.0272 3.5272 0.2777 0.9725 -1.1926 -0.5069 1.3727 1.3819 -1.5678 -1.577 0.9975 0.3118 -2.3936 0.0525 -3.1873 -0.7412 -0.7336 -2.3211 0.0925 -0.8112 -3.52 -4.1472 -3.5344 -0.0928 3.1472 2.3601 1.5642 1.3372 0.4903 3.5272 4.1472 3.5272 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 13 13 14 15 16 17 19 19 20 21 21 22 24 24 24 28 29 30 31 26 33 28 33 14 15 16 17 18 18 20 22 23 23 25 25 26 28 29 31 30 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000C0CC19E0637F6F7C81400A003266364008288293122A009D8203EEC988D2EE2C4F9DB863C2AEED01BCAE827B0D0330E20400142000A40004080028400148000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[3-methyl-4-[4-(1-piperidyl)phenoxy]phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[3-methyl-4-[4-(1-piperidinyl)phenoxy]phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-<I>N</I>-[3-methyl-4-(4-piperidin-1-ylphenoxy)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[3-methyl-4-(4-piperidin-1-ylphenoxy)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[3-methyl-4-(4-piperidin-1-ylphenoxy)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6,7-dimethoxyquinazolin-4-yl)-[3-methyl-4-(4-piperidinophenoxy)phenyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H30N4O3/c1-19-15-20(31-28-23-16-26(33-2)27(34-3)17-24(23)29-18-30-28)7-12-25(19)35-22-10-8-21(9-11-22)32-13-5-4-6-14-32/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,29,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SLPQBBSMTQIOBP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC)OC4=CC=C(C=C4)N5CCCCC5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC)OC4=CC=C(C=C4)N5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.23179083 35 0 0 0 0 0 0 0 1 -1