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

C54H58N10O8S — CID 162155167

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

tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 162155167) has the molecular formula C54H58N10O8S and a molecular weight of 1007.19 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;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 162155167
• Molecular Formula: C54H58N10O8S
• Molecular Weight: 1007.19 g/mol
• Exact Mass: 1006.42
• IUPAC Name: tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C30H31N5O5S.C24H27N5O3/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;1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19/h4-9,12-15,21-22H,16-20H2,1-3H3;4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27)
• InChIKey: ZLSNISRHHWLHAP-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 190.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.19
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 162155167) is tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.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;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is ZLSNISRHHWLHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S.C24H27N5O3/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;1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19/h4-9,12-15,21-22H,16-20H2,1-3H3;4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27).

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

tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1007.19 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 15 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;tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162155167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).