tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate

C34H37N5O4 — CID 163376260

About tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate (PubChem CID 163376260) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate
• PubChem CID: 163376260
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C2CCOC2)CC1
• InChI: InChI=1S/C34H37N5O4/c1-34(2,3)43-33(40)38-18-15-23(16-19-38)9-14-28-29(24-10-12-27(13-11-24)42-26-7-5-4-6-8-26)30-31(35)36-22-37-32(30)39(28)25-17-20-41-21-25/h4-8,10-13,22-23,25H,15-21H2,1-3H3,(H2,35,36,37)
• InChIKey: NGPFZUFDWQWOKI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate (CID 163376260) is tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C2CCOC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate?

The InChIKey is NGPFZUFDWQWOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-34(2,3)43-33(40)38-18-15-23(16-19-38)9-14-28-29(24-10-12-27(13-11-24)42-26-7-5-4-6-8-26)30-31(35)36-22-37-32(30)39(28)25-17-20-41-21-25/h4-8,10-13,22-23,25H,15-21H2,1-3H3,(H2,35,36,37).

What are the key properties of tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate has a molecular weight of 579.70 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 163376260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).