tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene

C58H59BrN10O8S2 — CID 159253875

About tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene

tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene (PubChem CID 159253875) has the molecular formula C58H59BrN10O8S2 and a molecular weight of 1168.21 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene
• PubChem CID: 159253875
• Molecular Formula: C58H59BrN10O8S2
• Molecular Weight: 1168.21 g/mol
• Exact Mass: 1166.31
• IUPAC Name: tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene
• SMILES: C#Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H29N5O4S.C21H24BrN5O4S.C8H6/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;1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15;1-2-8-6-4-3-5-7-8/h4-13,18,20,22H,16-17,19H2,1-3H3,(H,30,31,32);4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1,3-7H/t22-;14-;/m11./s1
• InChIKey: KVQJEKPLMRTFBM-LNIAAUNHSA-N
• XLogP: 10.01
• TPSA: 212.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.21
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-bromopyrrolo[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;ethynylbenzene?

The IUPAC name of tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene (CID 159253875) is tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene.

What is the SMILES notation for tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene?

The canonical SMILES for tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene is C#Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)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-bromopyrrolo[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;ethynylbenzene?

The InChIKey is KVQJEKPLMRTFBM-LNIAAUNHSA-N. The full InChI is InChI=1S/C29H29N5O4S.C21H24BrN5O4S.C8H6/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;1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15;1-2-8-6-4-3-5-7-8/h4-13,18,20,22H,16-17,19H2,1-3H3,(H,30,31,32);4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1,3-7H/t22-;14-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene?

tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene has a molecular weight of 1168.21 g/mol, XLogP of 10.01, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[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;ethynylbenzene is sourced from PubChem (CID 159253875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).