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

C52H54N10O6S — CID 158284370

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

tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 158284370) has the molecular formula C52H54N10O6S and a molecular weight of 947.14 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 158284370
• Molecular Formula: C52H54N10O6S
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.39
• IUPAC Name: tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H29N5O4S.C23H25N5O2/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;1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16/h4-13,18,20,22H,16-17,19H2,1-3H3,(H,30,31,32);4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27)/t22-;18-/m11/s1
• InChIKey: GKPCZXYRYNUUMY-RGEUAYLLSA-N
• XLogP: 8.27
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 158284370) is tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)C1.

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

The InChIKey is GKPCZXYRYNUUMY-RGEUAYLLSA-N. The full InChI is InChI=1S/C29H29N5O4S.C23H25N5O2/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;1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16/h4-13,18,20,22H,16-17,19H2,1-3H3,(H,30,31,32);4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27)/t22-;18-/m11/s1.

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

tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 947.14 g/mol, XLogP of 8.27, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158284370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).