C118H128N22O11S4 — CID 158606459
N-[(3-acetamidophenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 158606459) has the molecular formula C118H128N22O11S4 and a molecular weight of 2158.73 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
| Compound Name | N-[(3-acetamidophenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 158606459 |
| Molecular Formula | C118H128N22O11S4 |
| Molecular Weight | 2158.73 g/mol |
| Exact Mass | 2156.90 |
| IUPAC Name | N-[(3-acetamidophenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide |
| SMILES | CC(=O)Nc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1.CN(C)c1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1.O=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)s1.O=C(NCc1cccc(CO)c1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)s1 |
| InChI | InChI=1S/C30H32N6O3S.C30H34N6O2S.2C29H31N5O3S/c1-21(37)33-24-6-3-5-23(19-24)20-32-29(38)28-9-8-27(40-28)26-10-12-31-30(35-26)34-25-7-2-4-22(18-25)11-13-36-14-16-39-17-15-36;1-35(2)25-8-4-6-23(20-25)21-32-29(37)28-10-9-27(39-28)26-11-13-31-30(34-26)33-24-7-3-5-22(19-24)12-14-36-15-17-38-18-16-36;35-20-23-5-1-4-22(17-23)19-31-28(36)27-8-7-26(38-27)25-9-11-30-29(33-25)32-24-6-2-3-21(18-24)10-12-34-13-15-37-16-14-34;35-24-6-2-4-21(20-24)9-12-30-28(36)27-8-7-26(38-27)25-10-13-31-29(33-25)32-23-5-1-3-22(19-23)11-14-34-15-17-37-18-16-34/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,32,38)(H,33,37)(H,31,34,35);3-11,13,19-20H,12,14-18,21H2,1-2H3,(H,32,37)(H,31,33,34);1-9,11,17-18,35H,10,12-16,19-20H2,(H,31,36)(H,30,32,33);1-8,10,13,19-20,35H,9,11-12,14-18H2,(H,30,36)(H,31,32,33) |
| InChIKey | HWHDVKUYQDBSPH-UHFFFAOYSA-N |
| XLogP | 18.28 |
| TPSA | 390.32 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2158.73 |
| LogP ≤ 5 | 18.28 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 32 |