2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C45H58BrF2N15O10S — CID 175886711

About 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175886711) has the molecular formula C45H58BrF2N15O10S and a molecular weight of 1119.02 g/mol. Its IUPAC name is 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 175886711
• Molecular Formula: C45H58BrF2N15O10S
• Molecular Weight: 1119.02 g/mol
• Exact Mass: 1117.34
• IUPAC Name: 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1nn(CCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c2ccc(Nc3ncc(Br)c(Nc4cccc(F)c4C(N)=O)n3)cc2)cc1Nc1nc(N2C[C@@H](N)[C@H](F)C2)nc2c1ncn2C
• InChI: InChI=1S/C45H58BrF2N15O10S/c1-61-28-52-38-41(58-45(59-42(38)61)62-25-33(48)34(49)26-62)56-36-27-63(60-43(36)67-2)11-13-69-15-17-71-19-21-73-23-22-72-20-18-70-16-14-68-12-10-53-74(65,66)30-8-6-29(7-9-30)54-44-51-24-31(46)40(57-44)55-35-5-3-4-32(47)37(35)39(50)64/h3-9,24,27-28,33-34,53H,10-23,25-26,49H2,1-2H3,(H2,50,64)(H,56,58,59)(H2,51,54,55,57)/t33-,34-/m1/s1
• InChIKey: DODGQIOOKHCFQK-KKLWWLSJSA-N
• XLogP: 3.15
• TPSA: 306.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.02
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175886711) is 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is COc1nn(CCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c2ccc(Nc3ncc(Br)c(Nc4cccc(F)c4C(N)=O)n3)cc2)cc1Nc1nc(N2C[C@@H](N)[C@H](F)C2)nc2c1ncn2C.

What is the InChIKey of 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is DODGQIOOKHCFQK-KKLWWLSJSA-N. The full InChI is InChI=1S/C45H58BrF2N15O10S/c1-61-28-52-38-41(58-45(59-42(38)61)62-25-33(48)34(49)26-62)56-36-27-63(60-43(36)67-2)11-13-69-15-17-71-19-21-73-23-22-72-20-18-70-16-14-68-12-10-53-74(65,66)30-8-6-29(7-9-30)54-44-51-24-31(46)40(57-44)55-35-5-3-4-32(47)37(35)39(50)64/h3-9,24,27-28,33-34,53H,10-23,25-26,49H2,1-2H3,(H2,50,64)(H,56,58,59)(H2,51,54,55,57)/t33-,34-/m1/s1.

What are the key properties of 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1119.02 g/mol, XLogP of 3.15, 32 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175886711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).