2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C47H46BrFN12O7S — CID 175873955

About 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175873955) has the molecular formula C47H46BrFN12O7S and a molecular weight of 1021.93 g/mol. Its IUPAC name is 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 175873955
• Molecular Formula: C47H46BrFN12O7S
• Molecular Weight: 1021.93 g/mol
• Exact Mass: 1020.25
• IUPAC Name: 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCOCCOC/C=C/C(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)cc2)ncc1Br
• InChI: InChI=1S/C47H46BrFN12O7S/c48-36-27-52-47(58-45(36)57-38-11-4-10-37(49)40(38)44(51)63)56-31-15-19-35(20-16-31)69(64,65)55-21-24-67-26-25-66-23-6-12-39(62)60-22-5-7-32(28-60)61-46-41(43(50)53-29-54-46)42(59-61)30-13-17-34(18-14-30)68-33-8-2-1-3-9-33/h1-4,6,8-20,27,29,32,55H,5,7,21-26,28H2,(H2,51,63)(H2,50,53,54)(H2,52,56,57,58)/b12-6+/t32-/m1/s1
• InChIKey: KVGZLZZNFBMDGD-OZBDQGCQSA-N
• XLogP: 6.88
• TPSA: 256.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175873955) is 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCOCCOC/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-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is KVGZLZZNFBMDGD-OZBDQGCQSA-N. The full InChI is InChI=1S/C47H46BrFN12O7S/c48-36-27-52-47(58-45(36)57-38-11-4-10-37(49)40(38)44(51)63)56-31-15-19-35(20-16-31)69(64,65)55-21-24-67-26-25-66-23-6-12-39(62)60-22-5-7-32(28-60)61-46-41(43(50)53-29-54-46)42(59-61)30-13-17-34(18-14-30)68-33-8-2-1-3-9-33/h1-4,6,8-20,27,29,32,55H,5,7,21-26,28H2,(H2,51,63)(H2,50,53,54)(H2,52,56,57,58)/b12-6+/t32-/m1/s1.

What are the key properties of 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1021.93 g/mol, XLogP of 6.88, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[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]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175873955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).