tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane

C28H39N5O3 — CID 144964189

About tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane (PubChem CID 144964189) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
• PubChem CID: 144964189
• Molecular Formula: C28H39N5O3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.31
• IUPAC Name: tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
• SMILES: CC.CC.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
• InChI: InChI=1S/C24H27N5O3.2C2H6/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19;2*1-2/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28);2*1-2H3
• InChIKey: LYOHVEKLCHIAFC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane (CID 144964189) is tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.

What is the InChIKey of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane?

The InChIKey is LYOHVEKLCHIAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.2C2H6/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19;2*1-2/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28);2*1-2H3.

What are the key properties of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane?

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane has a molecular weight of 493.65 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144964189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).