2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C40H44BrF2N15O7S — CID 175886706

About 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175886706) has the molecular formula C40H44BrF2N15O7S and a molecular weight of 996.86 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 175886706
• Molecular Formula: C40H44BrF2N15O7S
• Molecular Weight: 996.86 g/mol
• Exact Mass: 995.24
• IUPAC Name: 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCOCCOCCNS(=O)(=O)c4ccc(Nc5ncc(Br)c(Nc6cccc(F)c6C(N)=O)n5)cc4)nc3OC)c3ncn(C)c3n2)C[C@H]1F
• InChI: InChI=1S/C40H44BrF2N15O7S/c1-4-31(59)49-29-20-57(19-27(29)43)40-53-36(33-37(54-40)56(2)22-46-33)51-30-21-58(55-38(30)63-3)13-15-65-17-16-64-14-12-47-66(61,62)24-10-8-23(9-11-24)48-39-45-18-25(41)35(52-39)50-28-7-5-6-26(42)32(28)34(44)60/h4-11,18,21-22,27,29,47H,1,12-17,19-20H2,2-3H3,(H2,44,60)(H,49,59)(H,51,53,54)(H2,45,48,50,52)/t27-,29-/m1/s1
• InChIKey: GFMNOYMUYTZPOP-XRKRLSELSA-N
• XLogP: 3.43
• TPSA: 272.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.86
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175886706) is 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCOCCOCCNS(=O)(=O)c4ccc(Nc5ncc(Br)c(Nc6cccc(F)c6C(N)=O)n5)cc4)nc3OC)c3ncn(C)c3n2)C[C@H]1F.

What is the InChIKey of 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is GFMNOYMUYTZPOP-XRKRLSELSA-N. The full InChI is InChI=1S/C40H44BrF2N15O7S/c1-4-31(59)49-29-20-57(19-27(29)43)40-53-36(33-37(54-40)56(2)22-46-33)51-30-21-58(55-38(30)63-3)13-15-65-17-16-64-14-12-47-66(61,62)24-10-8-23(9-11-24)48-39-45-18-25(41)35(52-39)50-28-7-5-6-26(42)32(28)34(44)60/h4-11,18,21-22,27,29,47H,1,12-17,19-20H2,2-3H3,(H2,44,60)(H,49,59)(H,51,53,54)(H2,45,48,50,52)/t27-,29-/m1/s1.

What are the key properties of 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 996.86 g/mol, XLogP of 3.43, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[2-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175886706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).