C155H140F2N40O7 — CID 162083892
4-ethyl-N-[4-(3-ethynylanilino)quinazolin-6-yl]piperazine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(2-isocyanoethyl)urea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(isocyanomethyl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-3,3-difluoropiperidine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-hexyl-1-methylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-enylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-ynylurea (PubChem CID 162083892) has the molecular formula C155H140F2N40O7 and a molecular weight of 2713.09 g/mol. Its IUPAC name is 4-ethyl-N-[4-(3-ethynylanilino)quinazolin-6-yl]piperazine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(2-isocyanoethyl)urea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(isocyanomethyl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-3,3-difluoropiperidine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-hexyl-1-methylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-enylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-ynylurea.
| Compound Name | 4-ethyl-N-[4-(3-ethynylanilino)quinazolin-6-yl]piperazine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(2-isocyanoethyl)urea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(isocyanomethyl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-3,3-difluoropiperidine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-hexyl-1-methylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-enylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-ynylurea |
|---|---|
| PubChem CID | 162083892 |
| Molecular Formula | C155H140F2N40O7 |
| Molecular Weight | 2713.09 g/mol |
| Exact Mass | 2711.18 |
| IUPAC Name | 4-ethyl-N-[4-(3-ethynylanilino)quinazolin-6-yl]piperazine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(2-isocyanoethyl)urea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(isocyanomethyl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-3,3-difluoropiperidine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-hexyl-1-methylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-enylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-ynylurea |
| SMILES | C#CCN(C)C(=O)Nc1ccc2ncnc(Nc3cccc(C#C)c3)c2c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(C)CC=C)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(C)CCCCCC)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCCC(F)(F)C4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(CC)CC4)cc23)c1.[C-]#[N+]CCN(CC[N+]#[C-])C(=O)Nc1ccc2ncnc(Nc3cccc(C#C)c3)c2c1.[C-]#[N+]CN(C[N+]#[C-])C(=O)Nc1ccc2ncnc(Nc3cccc(C#C)c3)c2c1 |
| InChI | InChI=1S/C24H27N5O.C23H19N7O.C23H24N6O.C22H19F2N5O.C21H15N7O.C21H19N5O.C21H17N5O/c1-4-6-7-8-14-29(3)24(30)28-20-12-13-22-21(16-20)23(26-17-25-22)27-19-11-9-10-18(5-2)15-19;1-4-17-6-5-7-18(14-17)28-22-20-15-19(8-9-21(20)26-16-27-22)29-23(31)30(12-10-24-2)13-11-25-3;1-3-17-6-5-7-18(14-17)26-22-20-15-19(8-9-21(20)24-16-25-22)27-23(30)29-12-10-28(4-2)11-13-29;1-2-15-5-3-6-16(11-15)27-20-18-12-17(7-8-19(18)25-14-26-20)28-21(30)29-10-4-9-22(23,24)13-29;1-4-15-6-5-7-16(10-15)26-20-18-11-17(8-9-19(18)24-12-25-20)27-21(29)28(13-22-2)14-23-3;2*1-4-11-26(3)21(27)25-17-9-10-19-18(13-17)20(23-14-22-19)24-16-8-6-7-15(5-2)12-16/h2,9-13,15-17H,4,6-8,14H2,1,3H3,(H,28,30)(H,25,26,27);1,5-9,14-16H,10-13H2,(H,29,31)(H,26,27,28);1,5-9,14-16H,4,10-13H2,2H3,(H,27,30)(H,24,25,26);1,3,5-8,11-12,14H,4,9-10,13H2,(H,28,30)(H,25,26,27);1,5-12H,13-14H2,(H,27,29)(H,24,25,26);2,4,6-10,12-14H,1,11H2,3H3,(H,25,27)(H,22,23,24);1-2,6-10,12-14H,11H2,3H3,(H,25,27)(H,22,23,24) |
| InChIKey | ZCRWUFVMGVUFIK-UHFFFAOYSA-N |
| XLogP | 28.97 |
| TPSA | 511.73 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2713.09 |
| LogP ≤ 5 | 28.97 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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