About 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313657) has the molecular formula C27H36ClN5O2
and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide |
|---|
| PubChem CID | 118313657 |
|---|
| Molecular Formula | C27H36ClN5O2 |
|---|
| Molecular Weight | 498.07 g/mol |
|---|
| Exact Mass | 497.26 |
|---|
| IUPAC Name | 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide |
|---|
| SMILES | CC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1 |
|---|
| InChI | InChI=1S/C27H36ClN5O2/c1-18-2-6-21(7-3-18)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-19-4-5-20(17-34)23(28)14-19/h4-5,14,16,18,21,34H,2-3,6-13,15,17H2,1H3,(H,31,35)(H,29,30,32) |
|---|
| InChIKey | LIIUGNYRPMSYPO-UHFFFAOYSA-N |
|---|
| XLogP | 4.92 |
|---|
| TPSA | 90.38 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 498.07 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)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-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 118313657) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is LIIUGNYRPMSYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-18-2-6-21(7-3-18)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-19-4-5-20(17-34)23(28)14-19/h4-5,14,16,18,21,34H,2-3,6-13,15,17H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).