2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C21H24ClFN6O3 — CID 67284930

About 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 67284930) has the molecular formula C21H24ClFN6O3 and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 67284930
• Molecular Formula: C21H24ClFN6O3
• Molecular Weight: 462.91 g/mol
• Exact Mass: 462.16
• IUPAC Name: 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: COCCOC(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C21H24ClFN6O3/c1-31-5-6-32-21(30)29-4-2-3-13(12-29)8-24-20-17(23)11-27-19(28-20)16-10-26-18-15(16)7-14(22)9-25-18/h7,9-11,13H,2-6,8,12H2,1H3,(H,25,26)(H,24,27,28)
• InChIKey: XLTAECGMKSFZID-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.91
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 67284930) is 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is COCCOC(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is XLTAECGMKSFZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O3/c1-31-5-6-32-21(30)29-4-2-3-13(12-29)8-24-20-17(23)11-27-19(28-20)16-10-26-18-15(16)7-14(22)9-25-18/h7,9-11,13H,2-6,8,12H2,1H3,(H,25,26)(H,24,27,28).

What are the key properties of 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 462.91 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67284930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).