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

C25H32ClN5O4 — CID 118053159

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

tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate (PubChem CID 118053159) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 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]ethoxy]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]ethoxy]piperidine-1-carboxylate
• PubChem CID: 118053159
• Molecular Formula: C25H32ClN5O4
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.21
• IUPAC Name: tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2nc(Cl)nc3c2ccn3C)cnc1OCCOC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H32ClN5O4/c1-16-14-17(20-19-8-9-30(5)21(19)29-23(26)28-20)15-27-22(16)34-13-12-33-18-6-10-31(11-7-18)24(32)35-25(2,3)4/h8-9,14-15,18H,6-7,10-13H2,1-5H3
• InChIKey: VXYRJIHMKHAPET-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]ethoxy]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]ethoxy]piperidine-1-carboxylate (CID 118053159) is tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]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]ethoxy]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]ethoxy]piperidine-1-carboxylate is Cc1cc(-c2nc(Cl)nc3c2ccn3C)cnc1OCCOC1CCN(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]ethoxy]piperidine-1-carboxylate?

The InChIKey is VXYRJIHMKHAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-16-14-17(20-19-8-9-30(5)21(19)29-23(26)28-20)15-27-22(16)34-13-12-33-18-6-10-31(11-7-18)24(32)35-25(2,3)4/h8-9,14-15,18H,6-7,10-13H2,1-5H3.

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]ethoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate has a molecular weight of 502.02 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118053159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).