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

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).