tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C31H40N6O4 — CID 118053114

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

tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 118053114) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[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-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 118053114
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2nc(C#N)nc3c2ccn3CC2CCOCC2)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H40N6O4/c1-21-17-24(19-33-29(21)40-16-10-22-5-11-36(12-6-22)30(38)41-31(2,3)4)27-25-7-13-37(20-23-8-14-39-15-9-23)28(25)35-26(18-32)34-27/h7,13,17,19,22-23H,5-6,8-12,14-16,20H2,1-4H3
• InChIKey: QFIIXLAAMZKTDC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 115.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-cyano-7-(oxan-4-ylmethyl)pyrrolo[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-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 118053114) is tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[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-cyano-7-(oxan-4-ylmethyl)pyrrolo[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-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is Cc1cc(-c2nc(C#N)nc3c2ccn3CC2CCOCC2)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is QFIIXLAAMZKTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-21-17-24(19-33-29(21)40-16-10-22-5-11-36(12-6-22)30(38)41-31(2,3)4)27-25-7-13-37(20-23-8-14-39-15-9-23)28(25)35-26(18-32)34-27/h7,13,17,19,22-23H,5-6,8-12,14-16,20H2,1-4H3.

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

tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118053114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).