70239876 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 8 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 2 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 15 16 17 17 17 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 31 32 32 33 33 34 34 35 35 35 36 36 37 37 38 14 30 32 29 35 12 13 14 14 17 48 18 19 18 21 19 23 52 10 12 15 39 11 40 41 13 42 43 44 45 46 47 16 18 49 50 51 20 21 22 24 25 53 27 28 26 54 26 55 56 29 57 31 58 30 31 59 33 34 36 60 37 61 62 63 64 38 65 38 66 67 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 9 10 15 12 39 2 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 8.1301 8.1301 6.3981 8.9962 9.8622 5.5321 4.666 4.666 8.1301 8.9962 9.8622 8.1301 9.8622 8.9962 7.2641 6.3981 9.8622 5.5321 4.666 3.8 3.8 2.9061 5.5321 2.9061 2 2 5.5321 6.3981 6.3981 7.2641 7.2641 8.9962 9.8622 8.9962 5.5321 10.7282 9.8622 10.7282 7.5932 8.5976 9.3947 10.0742 10.4728 7.9181 7.5196 10.4728 10.0742 10.3991 10.4822 9.8622 9.2422 4.1291 2.9132 2.9132 1.4643 1.4643 4.9951 6.3981 7.801 9.8622 8.4592 5.2221 4.9951 5.8421 11.2651 9.8622 11.2651 4.75 -4.25 -5.25 3.25 4.75 -0.75 0.75 -2.25 1.75 1.25 1.75 2.75 2.75 4.25 1.25 0.75 5.75 0.25 -1.25 -0.75 0.25 -1.2847 -2.75 0.7847 -0.7708 0.2708 -3.75 -2.25 -4.25 -3.75 -2.75 -3.75 -4.25 -2.75 -5.75 -3.75 -2.25 -2.75 2.06 0.7751 0.7751 1.1674 1.8577 3.3326 2.6423 2.6423 3.3326 4.44 5.75 6.37 5.75 -2.56 -1.9046 1.4046 -1.0829 0.5829 -4.06 -1.63 -2.44 -4.87 -2.44 -5.2131 -6.06 -6.2869 -4.06 -1.63 -2.44 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 19 20 20 21 22 23 23 24 25 27 28 29 30 32 32 33 34 36 37 18 19 18 21 15 20 21 22 24 25 27 28 26 26 29 31 30 31 33 34 36 37 38 38 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 836 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000D0CC19F0633F6F7C81400E813266274088288292122A00998A03EEC988D2EE2C4F9DB863C2AEED61BCAE827B0D0030E00400002000240000080000400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[2-[4-(3-methoxy-4-phenoxy-anilino)quinazolin-2-yl]ethynyl]-N-methyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[2-[4-(3-methoxy-4-phenoxyanilino)-2-quinazolinyl]ethynyl]-N-methyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-3-[2-[4-(3-methoxy-4-phenoxyanilino)quinazolin-2-yl]ethynyl]-<I>N</I>-methylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[2-[4-(3-methoxy-4-phenoxyanilino)quinazolin-2-yl]ethynyl]-N-methylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[2-[4-[(3-methoxy-4-phenoxy-phenyl)amino]quinazolin-2-yl]ethynyl]-N-methyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-[2-[4-(3-methoxy-4-phenoxy-anilino)quinazolin-2-yl]ethynyl]-N-methyl-piperidine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H29N5O3/c1-31-30(36)35-18-8-9-21(20-35)14-17-28-33-25-13-7-6-12-24(25)29(34-28)32-22-15-16-26(27(19-22)37-2)38-23-10-4-3-5-11-23/h3-7,10-13,15-16,19,21H,8-9,18,20H2,1-2H3,(H,31,36)(H,32,33,34)/t21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QBPAKSOCRVQROH-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.22703980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H29N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)N1CCCC(C1)C#CC2=NC3=CC=CC=C3C(=N2)NC4=CC(=C(C=C4)OC5=CC=CC=C5)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)N1CCC[C@H](C1)C#CC2=NC3=CC=CC=C3C(=N2)NC4=CC(=C(C=C4)OC5=CC=CC=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.22703980 38 1 1 0 0 0 0 0 1 -1