2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C51H54BrFN12O9S — CID 175873960

About 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175873960) has the molecular formula C51H54BrFN12O9S and a molecular weight of 1110.04 g/mol. Its IUPAC name is 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 175873960
• Molecular Formula: C51H54BrFN12O9S
• Molecular Weight: 1110.04 g/mol
• Exact Mass: 1108.30
• IUPAC Name: 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCOCCOCCOCCOC/C=C/C(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)cc2)ncc1Br
• InChI: InChI=1S/C51H54BrFN12O9S/c52-40-31-56-51(62-49(40)61-42-11-4-10-41(53)44(42)48(55)67)60-35-15-19-39(20-16-35)75(68,69)59-21-24-71-26-28-73-30-29-72-27-25-70-23-6-12-43(66)64-22-5-7-36(32-64)65-50-45(47(54)57-33-58-50)46(63-65)34-13-17-38(18-14-34)74-37-8-2-1-3-9-37/h1-4,6,8-20,31,33,36,59H,5,7,21-30,32H2,(H2,55,67)(H2,54,57,58)(H2,56,60,61,62)/b12-6+/t36-/m1/s1
• InChIKey: BHJNWOOTPWEOFW-SCSPSXDCSA-N
• XLogP: 6.91
• TPSA: 275.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.04
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175873960) is 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCOCCOCCOCCOC/C=C/C(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)cc2)ncc1Br.

What is the InChIKey of 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is BHJNWOOTPWEOFW-SCSPSXDCSA-N. The full InChI is InChI=1S/C51H54BrFN12O9S/c52-40-31-56-51(62-49(40)61-42-11-4-10-41(53)44(42)48(55)67)60-35-15-19-39(20-16-35)75(68,69)59-21-24-71-26-28-73-30-29-72-27-25-70-23-6-12-43(66)64-22-5-7-36(32-64)65-50-45(47(54)57-33-58-50)46(63-65)34-13-17-38(18-14-34)74-37-8-2-1-3-9-37/h1-4,6,8-20,31,33,36,59H,5,7,21-30,32H2,(H2,55,67)(H2,54,57,58)(H2,56,60,61,62)/b12-6+/t36-/m1/s1.

What are the key properties of 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1110.04 g/mol, XLogP of 6.91, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175873960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).