1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
C34H44N8O4 — CID 123926505
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C(C)(C)C)(C5)N4C(=O)O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H44N8O4/c1-32(2,3)34-13-12-23(42(34)31(45)46)15-33(19-34)16-27(43)40(20-33)24-10-11-26(35-18-24)37-30-36-17-21-14-25(29(44)39(4)5)41(28(21)38-30)22-8-6-7-9-22/h10-11,14,17-18,22-23H,6-9,12-13,15-16,19-20H2,1-5H3,(H,45,46)(H,35,36,37,38)
InChIKeyUMXCWVLMECYGFQ-UHFFFAOYSA-N
MW628.78 g/mol
LogP5.83
Rot. Bonds5
About 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid (PubChem CID 123926505) has the molecular formula C34H44N8O4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid.
Molecular Properties
| Compound Name | 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid |
|---|---|
| PubChem CID | 123926505 |
| Molecular Formula | C34H44N8O4 |
| Molecular Weight | 628.78 g/mol |
| Exact Mass | 628.35 |
| IUPAC Name | 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid |
| SMILES | CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C(C)(C)C)(C5)N4C(=O)O)cn3)nc2n1C1CCCC1 |
| InChI | InChI=1S/C34H44N8O4/c1-32(2,3)34-13-12-23(42(34)31(45)46)15-33(19-34)16-27(43)40(20-33)24-10-11-26(35-18-24)37-30-36-17-21-14-25(29(44)39(4)5)41(28(21)38-30)22-8-6-7-9-22/h10-11,14,17-18,22-23H,6-9,12-13,15-16,19-20H2,1-5H3,(H,45,46)(H,35,36,37,38) |
| InChIKey | UMXCWVLMECYGFQ-UHFFFAOYSA-N |
| XLogP | 5.83 |
| TPSA | 136.79 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 628.78 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
The IUPAC name of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid (CID 123926505) is 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
The canonical SMILES for 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C(C)(C)C)(C5)N4C(=O)O)cn3)nc2n1C1CCCC1.
What is the InChIKey of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
The InChIKey is UMXCWVLMECYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O4/c1-32(2,3)34-13-12-23(42(34)31(45)46)15-33(19-34)16-27(43)40(20-33)24-10-11-26(35-18-24)37-30-36-17-21-14-25(29(44)39(4)5)41(28(21)38-30)22-8-6-7-9-22/h10-11,14,17-18,22-23H,6-9,12-13,15-16,19-20H2,1-5H3,(H,45,46)(H,35,36,37,38).
What are the key properties of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid has a molecular weight of 628.78 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid is sourced from PubChem (CID 123926505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123926505 — identifiers, structure, computed properties (public domain)
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