70003010 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 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 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 4 4 4 5 5 6 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 15 16 16 17 18 18 19 20 20 21 23 23 23 24 26 26 26 27 27 28 28 29 29 30 30 31 31 32 12 16 17 23 25 13 14 43 19 24 22 25 49 22 24 25 26 56 10 11 12 33 13 34 35 14 36 37 15 38 39 40 41 42 44 45 46 17 18 20 19 47 21 21 48 22 50 51 52 53 27 54 55 28 29 30 57 31 58 32 59 32 60 61 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 9 15 38 3 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 5.135 5.135 10.3474 2.5369 8.627 8.6155 9.5331 9.4641 4.269 3.403 4.269 5.135 2.5369 3.403 6.001 6.001 6.001 6.8671 7.7331 6.8671 7.7331 8.627 5.135 9.5331 9.4756 10.3243 10.3127 11.1729 9.441 11.1613 9.4294 10.2896 4.269 3.0044 3.8015 4.8796 4.481 5.672 1.9264 2.3249 3.8015 3.0044 2 6.311 6.538 5.691 6.8671 6.8671 8.075 4.515 5.135 5.755 10.0688 10.9336 10.543 8.9236 11.7134 8.9076 11.6946 8.8889 10.2824 2.5271 0.5271 -0.5275 5.0271 2.5618 -0.5074 1.0063 -2.0174 4.0271 3.5271 5.0271 3.5271 4.0271 5.5271 4.0271 2.0271 1.0271 2.5271 2.0271 0.5271 1.0271 0.4925 -0.4729 2.048 -1.0174 -2.5273 -3.5273 -4.0373 -4.0172 -5.0372 -5.0172 -5.5271 3.4071 3.0522 3.0522 4.9195 5.6098 3.2171 4.1348 3.4445 6.0021 6.0021 5.3371 3.4902 4.3371 4.5641 3.1471 -0.0929 -0.8112 -0.4729 -1.0929 -0.4729 2.36 -2.6421 -1.9472 -2.3211 -3.7335 -3.701 -5.3534 -5.3209 -6.1471 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 12 16 16 17 18 19 20 21 27 27 28 29 30 31 19 24 22 24 15 17 18 20 19 21 21 22 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000D1CE19E0637F6F6C81400A803266374008288293122A009D8A03EEC988D2EA2C4F9DB863C2AEED71BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinyl]-3-(phenylmethyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]-3-(phenylmethyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N5O3/c1-16(18-8-10-25-11-9-18)32-22-13-20-19(12-21(22)31-2)23(28-15-27-20)29-24(30)26-14-17-6-4-3-5-7-17/h3-7,12-13,15-16,18,25H,8-11,14H2,1-2H3,(H2,26,27,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQDCBWCXQRSZBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.22703980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCC4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCC4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.22703980 32 1 0 1 0 0 0 0 1 -1