About [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
[2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254923) has the molecular formula C30H31FN6O4
and a molecular weight of 558.61 g/mol. Its IUPAC name is [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone |
|---|
| PubChem CID | 22254923 |
|---|
| Molecular Formula | C30H31FN6O4 |
|---|
| Molecular Weight | 558.61 g/mol |
|---|
| Exact Mass | 558.24 |
|---|
| IUPAC Name | [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone |
|---|
| SMILES | CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)n3)[nH]2)OC1 |
|---|
| InChI | InChI=1S/C30H31FN6O4/c1-30(28(38)37-13-15-39-16-14-37)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)33-17-20-5-3-2-4-6-20/h2-12,27H,13-19H2,1H3,(H,35,36)(H,32,33,34) |
|---|
| InChIKey | CGPLPXSUQNDZNQ-UHFFFAOYSA-N |
|---|
| XLogP | 4.20 |
|---|
| TPSA | 114.49 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 558.61 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254923) is [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)n3)[nH]2)OC1.
What is the InChIKey of [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is CGPLPXSUQNDZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-30(28(38)37-13-15-39-16-14-37)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)33-17-20-5-3-2-4-6-20/h2-12,27H,13-19H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 558.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22254923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).