About [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone
[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 18946197) has the molecular formula C23H26ClFN8O2
and a molecular weight of 500.97 g/mol. Its IUPAC name is [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone |
|---|
| PubChem CID | 18946197 |
|---|
| Molecular Formula | C23H26ClFN8O2 |
|---|
| Molecular Weight | 500.97 g/mol |
|---|
| Exact Mass | 500.19 |
|---|
| IUPAC Name | [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone |
|---|
| SMILES | CN(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCN(C(=O)N2CCOCC2)CC1 |
|---|
| InChI | InChI=1S/C23H26ClFN8O2/c1-31(16-4-6-32(7-5-16)23(34)33-8-10-35-11-9-33)22-26-13-19-20(30-22)21(28-14-27-19)29-15-2-3-18(25)17(24)12-15/h2-3,12-14,16H,4-11H2,1H3,(H,27,28,29) |
|---|
| InChIKey | VGRSPJLEKKUVPJ-UHFFFAOYSA-N |
|---|
| XLogP | 3.31 |
|---|
| TPSA | 99.61 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 500.97 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-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 [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone (CID 18946197) is [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone is CN(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is VGRSPJLEKKUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN8O2/c1-31(16-4-6-32(7-5-16)23(34)33-8-10-35-11-9-33)22-26-13-19-20(30-22)21(28-14-27-19)29-15-2-3-18(25)17(24)12-15/h2-3,12-14,16H,4-11H2,1H3,(H,27,28,29).
What are the key properties of [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 500.97 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 18946197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).