tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C25H32ClN5O3 — CID 118053060

About tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 118053060) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 118053060
• Molecular Formula: C25H32ClN5O3
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.22
• IUPAC Name: tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2nc(Cl)nc3c2ccn3C)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H32ClN5O3/c1-16-14-18(20-19-8-10-30(5)21(19)29-23(26)28-20)15-27-22(16)33-13-9-17-6-11-31(12-7-17)24(32)34-25(2,3)4/h8,10,14-15,17H,6-7,9,11-13H2,1-5H3
• InChIKey: MYLDMXIFONQRQB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 118053060) is tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is Cc1cc(-c2nc(Cl)nc3c2ccn3C)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

The InChIKey is MYLDMXIFONQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-16-14-18(20-19-8-10-30(5)21(19)29-23(26)28-20)15-27-22(16)33-13-9-17-6-11-31(12-7-17)24(32)34-25(2,3)4/h8,10,14-15,17H,6-7,9,11-13H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 486.02 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).