1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid

C21H23N5O4 — CID 135964808

About 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid

1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 135964808) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid
• PubChem CID: 135964808
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid
• SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N4CCCC(C(=O)O)C4)cc3)c2c(=O)[nH]1
• InChI: InChI=1S/C21H23N5O4/c22-21-24-17-16(18(27)25-21)14(10-23-17)8-5-12-3-6-13(7-4-12)19(28)26-9-1-2-15(11-26)20(29)30/h3-4,6-7,10,15H,1-2,5,8-9,11H2,(H,29,30)(H4,22,23,24,25,27)
• InChIKey: GDPIZZOXKFRBSV-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 145.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid (CID 135964808) is 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid is Nc1nc2[nH]cc(CCc3ccc(C(=O)N4CCCC(C(=O)O)C4)cc3)c2c(=O)[nH]1.

What is the InChIKey of 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid?

The InChIKey is GDPIZZOXKFRBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c22-21-24-17-16(18(27)25-21)14(10-23-17)8-5-12-3-6-13(7-4-12)19(28)26-9-1-2-15(11-26)20(29)30/h3-4,6-7,10,15H,1-2,5,8-9,11H2,(H,29,30)(H4,22,23,24,25,27).

What are the key properties of 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid?

1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135964808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).