(3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid

C21H27N7O3 — CID 69368863

About (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid

(3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (PubChem CID 69368863) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
• PubChem CID: 69368863
• Molecular Formula: C21H27N7O3
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.22
• IUPAC Name: (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
• SMILES: CCOCCn1nc(C)c2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccccn3)c21
• InChI: InChI=1S/C21H27N7O3/c1-3-31-12-11-28-18-17(14(2)26-28)24-21(27-10-6-7-15(13-27)20(29)30)25-19(18)23-16-8-4-5-9-22-16/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,29,30)(H,22,23,24,25)/t15-/m0/s1
• InChIKey: PZHUMIQRRYMFBV-HNNXBMFYSA-N
• XLogP: 2.61
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (CID 69368863) is (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is CCOCCn1nc(C)c2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccccn3)c21.

What is the InChIKey of (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?

The InChIKey is PZHUMIQRRYMFBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-3-31-12-11-28-18-17(14(2)26-28)24-21(27-10-6-7-15(13-27)20(29)30)25-19(18)23-16-8-4-5-9-22-16/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,29,30)(H,22,23,24,25)/t15-/m0/s1.

What are the key properties of (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid?

(3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69368863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).