About (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide
(2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 69495785) has the molecular formula C30H53N7O
and a molecular weight of 527.80 g/mol. Its IUPAC name is (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide.
Molecular Properties
| Compound Name | (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide |
|---|
| PubChem CID | 69495785 |
|---|
| Molecular Formula | C30H53N7O |
|---|
| Molecular Weight | 527.80 g/mol |
|---|
| Exact Mass | 527.43 |
|---|
| IUPAC Name | (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide |
|---|
| SMILES | CN[C@@H](CC(C)C)C(=O)NCCC1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1 |
|---|
| InChI | InChI=1S/C30H53N7O/c1-23(2)22-26(31-3)29(38)32-17-15-27-25(14-11-21-37(27)24-12-7-6-8-13-24)34-30-33-18-16-28(35-30)36-19-9-4-5-10-20-36/h16,18,23-27,31H,4-15,17,19-22H2,1-3H3,(H,32,38)(H,33,34,35)/t25?,26-,27?/m0/s1 |
|---|
| InChIKey | RCHDACMQISKKFZ-QLLQDVQFSA-N |
|---|
| XLogP | 4.57 |
|---|
| TPSA | 85.42 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 527.80 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide 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 (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide (CID 69495785) is (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)NCCC1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1.
What is the InChIKey of (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is RCHDACMQISKKFZ-QLLQDVQFSA-N. The full InChI is InChI=1S/C30H53N7O/c1-23(2)22-26(31-3)29(38)32-17-15-27-25(14-11-21-37(27)24-12-7-6-8-13-24)34-30-33-18-16-28(35-30)36-19-9-4-5-10-20-36/h16,18,23-27,31H,4-15,17,19-22H2,1-3H3,(H,32,38)(H,33,34,35)/t25?,26-,27?/m0/s1.
What are the key properties of (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 527.80 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 69495785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).