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

C30H31N5O5S — CID 118525125

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

tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118525125) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 118525125
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H31N5O5S/c1-30(2,3)40-29(36)34-17-16-22(20-34)33-27-26-19-23(11-10-18-39-24-12-6-4-7-13-24)35(28(26)32-21-31-27)41(37,38)25-14-8-5-9-15-25/h4-9,12-15,19,21-22H,16-18,20H2,1-3H3,(H,31,32,33)
• InChIKey: NNUXHGVRJPIGTD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 118525125) is tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)C1.

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

The InChIKey is NNUXHGVRJPIGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-30(2,3)40-29(36)34-17-16-22(20-34)33-27-26-19-23(11-10-18-39-24-12-6-4-7-13-24)35(28(26)32-21-31-27)41(37,38)25-14-8-5-9-15-25/h4-9,12-15,19,21-22H,16-18,20H2,1-3H3,(H,31,32,33).

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

tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118525125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).