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

C23H31N7O3 — CID 69369944

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

(3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (PubChem CID 69369944) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is (3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-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-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
• PubChem CID: 69369944
• Molecular Formula: C23H31N7O3
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.25
• IUPAC Name: (3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
• SMILES: CCOCCn1nc(C(C)C)c2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccccn3)c21
• InChI: InChI=1S/C23H31N7O3/c1-4-33-13-12-30-20-19(18(28-30)15(2)3)26-23(29-11-7-8-16(14-29)22(31)32)27-21(20)25-17-9-5-6-10-24-17/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,31,32)(H,24,25,26,27)/t16-/m0/s1
• InChIKey: FBRAAMVMTBLDQY-INIZCTEOSA-N
• XLogP: 3.43
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	3.43
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-propan-2-yl-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-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid (CID 69369944) is (3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is CCOCCn1nc(C(C)C)c2nc(N3CCC[C@H](C(=O)O)C3)nc(Nc3ccccn3)c21.

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

The InChIKey is FBRAAMVMTBLDQY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-4-33-13-12-30-20-19(18(28-30)15(2)3)26-23(29-11-7-8-16(14-29)22(31)32)27-21(20)25-17-9-5-6-10-24-17/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,31,32)(H,24,25,26,27)/t16-/m0/s1.

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

(3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 3.43, 9 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-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69369944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).