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

C30H31N5O4S — CID 139324302

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

tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139324302) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139324302
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)c2ccccc2)CC1
• InChI: InChI=1S/C30H31N5O4S/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)27-26-21-23(11-10-20-38-24-12-6-4-7-13-24)35(28(26)32-22-31-27)40(37)25-14-8-5-9-15-25/h4-9,12-15,21-22H,16-20H2,1-3H3
• InChIKey: LJNOAXKJTZYMPM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
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-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139324302) is tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)c2ccccc2)CC1.

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

The InChIKey is LJNOAXKJTZYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)27-26-21-23(11-10-20-38-24-12-6-4-7-13-24)35(28(26)32-22-31-27)40(37)25-14-8-5-9-15-25/h4-9,12-15,21-22H,16-20H2,1-3H3.

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

tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139324302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).