tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene

C60H63BrN10O10S2 — CID 157271928

About tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene

tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene (PubChem CID 157271928) has the molecular formula C60H63BrN10O10S2 and a molecular weight of 1228.26 g/mol. Its IUPAC name is tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene
• PubChem CID: 157271928
• Molecular Formula: C60H63BrN10O10S2
• Molecular Weight: 1228.26 g/mol
• Exact Mass: 1226.34
• IUPAC Name: tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene
• SMILES: C#CCOc1ccccc1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H31N5O5S.C21H24BrN5O4S.C9H8O/c1-30(2,3)40-29(36)34-17-16-22(20-34)33-27-26-19-23(11-10-18-39-24-12-6-4-7-13-24)35(28(26)32-21-31-27)41(37,38)25-14-8-5-9-15-25;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;1-2-8-10-9-6-4-3-5-7-9/h4-9,12-15,19,21-22H,16-18,20H2,1-3H3,(H,31,32,33);4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1,3-7H,8H2
• InChIKey: AYQHXNZWEXAQID-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 231.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.26
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene?

The IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene (CID 157271928) is tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene.

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

The canonical SMILES for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene is C#CCOc1ccccc1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)C1.

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

The InChIKey is AYQHXNZWEXAQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S.C21H24BrN5O4S.C9H8O/c1-30(2,3)40-29(36)34-17-16-22(20-34)33-27-26-19-23(11-10-18-39-24-12-6-4-7-13-24)35(28(26)32-21-31-27)41(37,38)25-14-8-5-9-15-25;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;1-2-8-10-9-6-4-3-5-7-9/h4-9,12-15,19,21-22H,16-18,20H2,1-3H3,(H,31,32,33);4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1,3-7H,8H2.

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

tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene has a molecular weight of 1228.26 g/mol, XLogP of 10.07, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;prop-2-ynoxybenzene is sourced from PubChem (CID 157271928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).