70302775 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 17 9 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 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 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 23 24 24 26 28 28 29 30 30 31 31 32 32 34 35 35 35 36 36 37 37 38 38 39 40 40 41 33 39 15 17 27 32 35 12 14 50 25 28 58 23 29 25 29 27 62 63 12 13 42 43 44 45 16 46 47 15 48 49 20 27 51 52 18 22 21 24 21 23 25 22 53 54 55 26 26 56 57 30 31 59 33 60 34 61 33 34 64 36 65 66 37 38 39 67 40 68 41 41 69 70 1 1 1 1 2 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 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 14.2298 20.309 8.9476 3.9467 15.9733 6.5682 12.5326 12.5442 13.4502 2.3644 5.1669 6.1615 4.7602 7.5627 7.9695 3.7657 9.0521 9.9182 11.6502 7.4695 10.7842 8.1386 11.6502 9.9182 12.5442 10.7842 3.359 13.3928 13.4502 13.3812 14.2645 15.1131 14.2414 15.1247 16.8451 17.7053 18.577 17.6937 19.4372 18.5539 19.4256 5.2102 4.5654 6.1182 6.763 4.717 5.3618 7.5195 8.1643 6.2038 3.8089 3.1641 6.8529 10.7842 8.0097 9.3812 10.7842 11.9921 13.986 12.8407 14.2717 2.1122 2 15.6652 17.2491 16.4521 18.5842 17.1532 18.5467 19.959 -2.0821 -0.6523 0.9778 -4.0069 -1.1022 -0.2482 0.9377 4.0069 2.4515 -3.3024 -1.2663 -1.1618 -2.1798 -0.1437 0.7698 -2.2844 1.9723 2.4723 2.4723 1.6359 1.9723 2.379 3.4723 3.4723 1.9376 3.9723 -3.1979 0.4277 3.4931 -0.5722 0.9177 -0.5923 -1.0822 0.4077 -0.6123 -1.1223 -0.6323 -2.1222 -1.1423 -2.6322 -2.1422 -0.6478 -1.1163 -1.7803 -1.3118 -2.7983 -2.3298 -0.7622 -0.2937 0.2534 -1.6659 -2.1344 1.7007 1.3523 2.9855 3.7823 4.5923 0.6339 3.8052 -0.876 1.5376 -3.8688 -2.8009 0.7114 -0.142 -0.1328 -0.0124 -2.426 -3.2521 -2.4584 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 15 17 18 18 19 19 19 20 23 24 28 28 30 31 32 32 36 36 37 38 39 40 15 17 23 29 25 29 20 22 21 24 21 23 25 22 26 26 30 31 33 34 33 34 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 814 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000400000000000000000000000001200000003C60C1000000000000B1FC00001F02100000000C0EE19E2E35F6F6C81440A803A77374008288293527E009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]methylamino]pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]methylamino]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]methylamino]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methylamino]valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H29ClFN5O3/c32-26-16-23(8-11-29(26)40-18-20-4-3-5-22(33)14-20)38-31-25-15-21(7-10-27(25)36-19-37-31)28-12-9-24(41-28)17-35-13-2-1-6-30(34)39/h3-5,7-12,14-16,19,35H,1-2,6,13,17-18H2,(H2,34,39)(H,36,37,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGJZYRAOIKMEKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.1942957 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H29ClFN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CNCCCCC(=O)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CNCCCCC(=O)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.1942957 41 0 0 0 0 0 0 0 1 -1