2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C46H44BrFN12O5S — CID 175874017

About 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175874017) has the molecular formula C46H44BrFN12O5S and a molecular weight of 975.91 g/mol. Its IUPAC name is 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 175874017
• Molecular Formula: C46H44BrFN12O5S
• Molecular Weight: 975.91 g/mol
• Exact Mass: 974.24
• IUPAC Name: 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCCC/C=C/C(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)C3)cc2)ncc1Br
• InChI: InChI=1S/C46H44BrFN12O5S/c47-35-26-51-46(57-44(35)56-37-14-8-13-36(48)39(37)43(50)62)55-30-18-22-34(23-19-30)66(63,64)54-24-7-2-1-6-15-38(61)59-25-9-10-31(27-59)60-45-40(42(49)52-28-53-45)41(58-60)29-16-20-33(21-17-29)65-32-11-4-3-5-12-32/h3-6,8,11-23,26,28,31,54H,1-2,7,9-10,24-25,27H2,(H2,50,62)(H2,49,52,53)(H2,51,55,56,57)/b15-6+/t31-/m1/s1
• InChIKey: NGLUKJTWZODTQA-DKMSRDTQSA-N
• XLogP: 8.01
• TPSA: 238.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.91
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175874017) is 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCCC/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-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is NGLUKJTWZODTQA-DKMSRDTQSA-N. The full InChI is InChI=1S/C46H44BrFN12O5S/c47-35-26-51-46(57-44(35)56-37-14-8-13-36(48)39(37)43(50)62)55-30-18-22-34(23-19-30)66(63,64)54-24-7-2-1-6-15-38(61)59-25-9-10-31(27-59)60-45-40(42(49)52-28-53-45)41(58-60)29-16-20-33(21-17-29)65-32-11-4-3-5-12-32/h3-6,8,11-23,26,28,31,54H,1-2,7,9-10,24-25,27H2,(H2,50,62)(H2,49,52,53)(H2,51,55,56,57)/b15-6+/t31-/m1/s1.

What are the key properties of 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 975.91 g/mol, XLogP of 8.01, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[(E)-7-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-5-enyl]sulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175874017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).