tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide

C55H68N12O7S2 — CID 122673914

About tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide

tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide (PubChem CID 122673914) has the molecular formula C55H68N12O7S2 and a molecular weight of 1073.36 g/mol. Its IUPAC name is tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide
• PubChem CID: 122673914
• Molecular Formula: C55H68N12O7S2
• Molecular Weight: 1073.36 g/mol
• Exact Mass: 1072.48
• IUPAC Name: tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide
• SMILES: C=CC(=O)N1CCC(Nc2cnc3[nH]cc(S(=O)(=O)NC(C)C)c3n2)CC1.CC(C)NS(=O)(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C38H44N6O4S.C17H24N6O3S/c1-27(2)42-49(46,47)32-26-44(38(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30)35-34(32)41-33(25-39-35)40-31-21-23-43(24-22-31)36(45)48-37(3,4)5;1-4-15(24)23-7-5-12(6-8-23)20-14-10-19-17-16(21-14)13(9-18-17)27(25,26)22-11(2)3/h6-20,25-27,31,42H,21-24H2,1-5H3,(H,40,41);4,9-12,22H,1,5-8H2,2-3H3,(H,18,19)(H,20,21)
• InChIKey: UPIRGYPIVUIZCP-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 238.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.36
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide?

The IUPAC name of tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide (CID 122673914) is tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide.

What is the SMILES notation for tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide?

The canonical SMILES for tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(S(=O)(=O)NC(C)C)c3n2)CC1.CC(C)NS(=O)(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide?

The InChIKey is UPIRGYPIVUIZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O4S.C17H24N6O3S/c1-27(2)42-49(46,47)32-26-44(38(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30)35-34(32)41-33(25-39-35)40-31-21-23-43(24-22-31)36(45)48-37(3,4)5;1-4-15(24)23-7-5-12(6-8-23)20-14-10-19-17-16(21-14)13(9-18-17)27(25,26)22-11(2)3/h6-20,25-27,31,42H,21-24H2,1-5H3,(H,40,41);4,9-12,22H,1,5-8H2,2-3H3,(H,18,19)(H,20,21).

What are the key properties of tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide?

tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide has a molecular weight of 1073.36 g/mol, XLogP of 8.00, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-(propan-2-ylsulfamoyl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]amino]piperidine-1-carboxylate;N-propan-2-yl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-sulfonamide is sourced from PubChem (CID 122673914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).