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
C30H36N8O4 — CID 67355767
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1'-[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(C5)N4C(=O)O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C30H36N8O4/c1-35(2)27(40)23-11-18-15-32-28(34-26(18)38(23)19-5-3-4-6-19)33-24-10-9-22(16-31-24)36-17-30(14-25(36)39)12-20-7-8-21(13-30)37(20)29(41)42/h9-11,15-16,19-21H,3-8,12-14,17H2,1-2H3,(H,41,42)(H,31,32,33,34)
InChIKeyNOLQGFTVFPTUAW-UHFFFAOYSA-N
MW572.67 g/mol
LogP4.41
Rot. Bonds5
About 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'-[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 67355767) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 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'-[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 | 67355767 |
| Molecular Formula | C30H36N8O4 |
| Molecular Weight | 572.67 g/mol |
| Exact Mass | 572.29 |
| IUPAC Name | 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(C5)N4C(=O)O)cn3)nc2n1C1CCCC1 |
| InChI | InChI=1S/C30H36N8O4/c1-35(2)27(40)23-11-18-15-32-28(34-26(18)38(23)19-5-3-4-6-19)33-24-10-9-22(16-31-24)36-17-30(14-25(36)39)12-20-7-8-21(13-30)37(20)29(41)42/h9-11,15-16,19-21H,3-8,12-14,17H2,1-2H3,(H,41,42)(H,31,32,33,34) |
| InChIKey | NOLQGFTVFPTUAW-UHFFFAOYSA-N |
| XLogP | 4.41 |
| TPSA | 136.79 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 572.67 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 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'-[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 67355767) is 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'-[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'-[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(C5)N4C(=O)O)cn3)nc2n1C1CCCC1.
What is the InChIKey of 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 NOLQGFTVFPTUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-35(2)27(40)23-11-18-15-32-28(34-26(18)38(23)19-5-3-4-6-19)33-24-10-9-22(16-31-24)36-17-30(14-25(36)39)12-20-7-8-21(13-30)37(20)29(41)42/h9-11,15-16,19-21H,3-8,12-14,17H2,1-2H3,(H,41,42)(H,31,32,33,34).
What are the key properties of 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'-[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 572.67 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 67355767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 67355767 — identifiers, structure, computed properties (public domain)
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