Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
C36H40N8O4 — CID 156812098
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCC3CCCN3C)n2)c2ccccc2c1
InChIInChI=1S/C36H40N8O4/c1-42-16-8-12-27(42)22-38-35-40-32(34(45)39-31-20-29(47-2)19-26-11-6-7-13-30(26)31)21-33(41-35)43-17-18-44(28(23-43)14-15-37)36(46)48-24-25-9-4-3-5-10-25/h3-7,9-11,13,19-21,27-28H,8,12,14,16-18,22-24H2,1-2H3,(H,39,45)(H,38,40,41)/t27?,28-/m0/s1
InChIKeyDOMWWRDHGFHAEO-CPRJBALCSA-N
MW648.77 g/mol
LogP5.14
Rot. Bonds10
About Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156812098) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 156812098 |
| Molecular Formula | C36H40N8O4 |
| Molecular Weight | 648.77 g/mol |
| Exact Mass | 648.32 |
| IUPAC Name | benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate |
| SMILES | COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCC3CCCN3C)n2)c2ccccc2c1 |
| InChI | InChI=1S/C36H40N8O4/c1-42-16-8-12-27(42)22-38-35-40-32(34(45)39-31-20-29(47-2)19-26-11-6-7-13-30(26)31)21-33(41-35)43-17-18-44(28(23-43)14-15-37)36(46)48-24-25-9-4-3-5-10-25/h3-7,9-11,13,19-21,27-28H,8,12,14,16-18,22-24H2,1-2H3,(H,39,45)(H,38,40,41)/t27?,28-/m0/s1 |
| InChIKey | DOMWWRDHGFHAEO-CPRJBALCSA-N |
| XLogP | 5.14 |
| TPSA | 135.95 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 648.77 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156812098) is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCC3CCCN3C)n2)c2ccccc2c1.
What is the InChIKey of Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DOMWWRDHGFHAEO-CPRJBALCSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-42-16-8-12-27(42)22-38-35-40-32(34(45)39-31-20-29(47-2)19-26-11-6-7-13-30(26)31)21-33(41-35)43-17-18-44(28(23-43)14-15-37)36(46)48-24-25-9-4-3-5-10-25/h3-7,9-11,13,19-21,27-28H,8,12,14,16-18,22-24H2,1-2H3,(H,39,45)(H,38,40,41)/t27?,28-/m0/s1.
What are the key properties of Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156812098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156812098 — identifiers, structure, computed properties (public domain)
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