About 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 118313574) has the molecular formula C26H28ClN5O2
and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide |
|---|
| PubChem CID | 118313574 |
|---|
| Molecular Formula | C26H28ClN5O2 |
|---|
| Molecular Weight | 478.00 g/mol |
|---|
| Exact Mass | 477.19 |
|---|
| IUPAC Name | 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide |
|---|
| SMILES | O=C(NCc1ccccc1)c1cnc(N2CCCC23CC3)nc1NCc1ccc(CO)c(Cl)c1 |
|---|
| InChI | InChI=1S/C26H28ClN5O2/c27-22-13-19(7-8-20(22)17-33)15-28-23-21(24(34)29-14-18-5-2-1-3-6-18)16-30-25(31-23)32-12-4-9-26(32)10-11-26/h1-3,5-8,13,16,33H,4,9-12,14-15,17H2,(H,29,34)(H,28,30,31) |
|---|
| InChIKey | AUZGZFYXELZQCP-UHFFFAOYSA-N |
|---|
| XLogP | 4.30 |
|---|
| TPSA | 90.38 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 478.00 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide 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-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (CID 118313574) is 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCCC23CC3)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is AUZGZFYXELZQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-22-13-19(7-8-20(22)17-33)15-28-23-21(24(34)29-14-18-5-2-1-3-6-18)16-30-25(31-23)32-12-4-9-26(32)10-11-26/h1-3,5-8,13,16,33H,4,9-12,14-15,17H2,(H,29,34)(H,28,30,31).
What are the key properties of 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).