tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C29H29N5O4S — CID 123758051

About tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 123758051) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 123758051
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H29N5O4S/c1-29(2,3)38-28(35)33-17-16-22(19-33)32-26-25-18-23(15-14-21-10-6-4-7-11-21)34(27(25)31-20-30-26)39(36,37)24-12-8-5-9-13-24/h4-13,18,20,22H,16-17,19H2,1-3H3,(H,30,31,32)
• InChIKey: IQFVDXGFZJLHED-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.49
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 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 123758051) is tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is IQFVDXGFZJLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-29(2,3)38-28(35)33-17-16-22(19-33)32-26-25-18-23(15-14-21-10-6-4-7-11-21)34(27(25)31-20-30-26)39(36,37)24-12-8-5-9-13-24/h4-13,18,20,22H,16-17,19H2,1-3H3,(H,30,31,32).

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

tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123758051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).