C206H224ClN39O36 — CID 158135606
1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-morpholin-4-ylurea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea (PubChem CID 158135606) has the molecular formula C206H224ClN39O36 and a molecular weight of 3857.75 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-morpholin-4-ylurea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea.
| Compound Name | 1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-morpholin-4-ylurea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea |
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| PubChem CID | 158135606 |
| Molecular Formula | C206H224ClN39O36 |
| Molecular Weight | 3857.75 g/mol |
| Exact Mass | 3854.66 |
| IUPAC Name | 1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(azepan-1-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxyphenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-(1-benzylpyrrolidin-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-morpholin-4-ylurea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea |
| SMILES | COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC1CCN(Cc2ccccc2)C1.COc1cc2nccc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5)C4)c(C)c3C)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NN4CCCCCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5)C4)c(Cl)c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5)C4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NN4CCCCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NN4CCCCCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NN4CCOCC4)cc3)c2cc1OC |
| InChI | InChI=1S/C31H34N4O4.C29H31N5O5.C28H28ClN5O4.C28H28N6O6.C24H28N4O4.C23H27N5O4.C22H25N5O4.C21H23N5O5/c1-20-21(2)27(39-28-12-14-32-26-17-30(38-4)29(37-3)16-24(26)28)11-10-25(20)34-31(36)33-23-13-15-35(19-23)18-22-8-6-5-7-9-22;1-36-25-13-21(39-28-22-14-26(37-2)27(38-3)15-24(22)30-18-31-28)9-10-23(25)33-29(35)32-20-11-12-34(17-20)16-19-7-5-4-6-8-19;1-36-25-13-21-24(14-26(25)37-2)30-17-31-27(21)38-20-8-9-23(22(29)12-20)33-28(35)32-19-10-11-34(16-19)15-18-6-4-3-5-7-18;1-38-25-13-21-23(14-26(25)39-2)29-17-30-27(21)40-20-8-9-22(24(12-20)34(36)37)32-28(35)31-19-10-11-33(16-19)15-18-6-4-3-5-7-18;1-30-22-15-19-20(16-23(22)31-2)25-12-11-21(19)32-18-9-7-17(8-10-18)26-24(29)27-28-13-5-3-4-6-14-28;1-30-20-13-18-19(14-21(20)31-2)24-15-25-22(18)32-17-9-7-16(8-10-17)26-23(29)27-28-11-5-3-4-6-12-28;1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)31-16-8-6-15(7-9-16)25-22(28)26-27-10-4-3-5-11-27;1-28-18-11-16-17(12-19(18)29-2)22-13-23-20(16)31-15-5-3-14(4-6-15)24-21(27)25-26-7-9-30-10-8-26/h5-12,14,16-17,23H,13,15,18-19H2,1-4H3,(H2,33,34,36);4-10,13-15,18,20H,11-12,16-17H2,1-3H3,(H2,32,33,35);3-9,12-14,17,19H,10-11,15-16H2,1-2H3,(H2,32,33,35);3-9,12-14,17,19H,10-11,15-16H2,1-2H3,(H2,31,32,35);7-12,15-16H,3-6,13-14H2,1-2H3,(H2,26,27,29);7-10,13-15H,3-6,11-12H2,1-2H3,(H2,26,27,29);6-9,12-14H,3-5,10-11H2,1-2H3,(H2,25,26,28);3-6,11-13H,7-10H2,1-2H3,(H2,24,25,27) |
| InChIKey | FTHQNCJBTAHNNZ-UHFFFAOYSA-N |
| XLogP | 37.21 |
| TPSA | 818.54 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 282 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3857.75 |
| LogP ≤ 5 | 37.21 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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