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

C34H43N5O5S — CID 144964260

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

tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane (PubChem CID 144964260) has the molecular formula C34H43N5O5S and a molecular weight of 633.82 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
• PubChem CID: 144964260
• Molecular Formula: C34H43N5O5S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.30
• IUPAC Name: tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
• SMILES: CC.CC.CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C30H31N5O5S.2C2H6/c1-30(2,3)40-29(36)34-18-16-33(17-19-34)27-26-21-23(11-10-20-39-24-12-6-4-7-13-24)35(28(26)32-22-31-27)41(37,38)25-14-8-5-9-15-25;2*1-2/h4-9,12-15,21-22H,16-20H2,1-3H3;2*1-2H3
• InChIKey: KDBRRZJBZCEBJL-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 106.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
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 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane (CID 144964260) is tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane.

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

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

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

The InChIKey is KDBRRZJBZCEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S.2C2H6/c1-30(2,3)40-29(36)34-18-16-33(17-19-34)27-26-21-23(11-10-20-39-24-12-6-4-7-13-24)35(28(26)32-22-31-27)41(37,38)25-14-8-5-9-15-25;2*1-2/h4-9,12-15,21-22H,16-20H2,1-3H3;2*1-2H3.

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

tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane has a molecular weight of 633.82 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 144964260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).