C89H90N24O8 — CID 159117305
5-(2-aminopyrimidin-4-yl)-1-ethyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-4-yl)-1-(2-hydroxyethyl)-2-phenylpyrrole-3-carboxamide;4-(2-aminopyrimidin-4-yl)-N-methyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;5-(2-aminopyrimidin-4-yl)-1-methyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-5-yl)-1-[2-(oxan-2-yloxy)ethyl]-2-phenylpyrrole-3-carboxamide (PubChem CID 159117305) has the molecular formula C89H90N24O8 and a molecular weight of 1623.86 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-1-ethyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-4-yl)-1-(2-hydroxyethyl)-2-phenylpyrrole-3-carboxamide;4-(2-aminopyrimidin-4-yl)-N-methyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;5-(2-aminopyrimidin-4-yl)-1-methyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-5-yl)-1-[2-(oxan-2-yloxy)ethyl]-2-phenylpyrrole-3-carboxamide.
| Compound Name | 5-(2-aminopyrimidin-4-yl)-1-ethyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-4-yl)-1-(2-hydroxyethyl)-2-phenylpyrrole-3-carboxamide;4-(2-aminopyrimidin-4-yl)-N-methyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;5-(2-aminopyrimidin-4-yl)-1-methyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-5-yl)-1-[2-(oxan-2-yloxy)ethyl]-2-phenylpyrrole-3-carboxamide |
|---|---|
| PubChem CID | 159117305 |
| Molecular Formula | C89H90N24O8 |
| Molecular Weight | 1623.86 g/mol |
| Exact Mass | 1622.74 |
| IUPAC Name | 5-(2-aminopyrimidin-4-yl)-1-ethyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-4-yl)-1-(2-hydroxyethyl)-2-phenylpyrrole-3-carboxamide;4-(2-aminopyrimidin-4-yl)-N-methyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;5-(2-aminopyrimidin-4-yl)-1-methyl-2-phenylpyrrole-3-carboxamide;5-(2-aminopyrimidin-5-yl)-1-[2-(oxan-2-yloxy)ethyl]-2-phenylpyrrole-3-carboxamide |
| SMILES | CCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1.CNC(=O)C1=C(c2ccccc2)CC(c2ccnc(N)n2)=C1.Cn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1.NC(=O)c1cc(-c2ccnc(N)n2)n(CCO)c1-c1ccccc1.NC(=O)c1cc(-c2cnc(N)nc2)n(CCOC2CCCCO2)c1-c1ccccc1 |
| InChI | InChI=1S/C22H25N5O3.C17H17N5O2.C17H17N5O.C17H16N4O.C16H15N5O/c23-21(28)17-12-18(16-13-25-22(24)26-14-16)27(20(17)15-6-2-1-3-7-15)9-11-30-19-8-4-5-10-29-19;18-16(24)12-10-14(13-6-7-20-17(19)21-13)22(8-9-23)15(12)11-4-2-1-3-5-11;1-2-22-14(13-8-9-20-17(19)21-13)10-12(16(18)23)15(22)11-6-4-3-5-7-11;1-19-16(22)14-10-12(15-7-8-20-17(18)21-15)9-13(14)11-5-3-2-4-6-11;1-21-13(12-7-8-19-16(18)20-12)9-11(15(17)22)14(21)10-5-3-2-4-6-10/h1-3,6-7,12-14,19H,4-5,8-11H2,(H2,23,28)(H2,24,25,26);1-7,10,23H,8-9H2,(H2,18,24)(H2,19,20,21);3-10H,2H2,1H3,(H2,18,23)(H2,19,20,21);2-8,10H,9H2,1H3,(H,19,22)(H2,18,20,21);2-9H,1H3,(H2,17,22)(H2,18,19,20) |
| InChIKey | KFGCOZAHQVVXOC-UHFFFAOYSA-N |
| XLogP | 10.31 |
| TPSA | 518.87 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 121 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1623.86 |
| LogP ≤ 5 | 10.31 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 27 |