tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate

C33H36FN7O6S — CID 171070223

About tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171070223) has the molecular formula C33H36FN7O6S and a molecular weight of 677.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 171070223
• Molecular Formula: C33H36FN7O6S
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.24
• IUPAC Name: tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C33H36FN7O6S/c1-6-38(5)48(44,45)37-29-14-12-27(34)30(26(29)20-35)46-24-11-13-28-25(19-24)31(42)41(21-36-28)23-9-7-22(8-10-23)39-15-17-40(18-16-39)32(43)47-33(2,3)4/h7-14,19,21,37H,6,15-18H2,1-5H3
• InChIKey: QQMWWWGOGLJOKI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 150.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate (CID 171070223) is tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c(=O)c3c2)c1C#N.

What is the InChIKey of tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is QQMWWWGOGLJOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O6S/c1-6-38(5)48(44,45)37-29-14-12-27(34)30(26(29)20-35)46-24-11-13-28-25(19-24)31(42)41(21-36-28)23-9-7-22(8-10-23)39-15-17-40(18-16-39)32(43)47-33(2,3)4/h7-14,19,21,37H,6,15-18H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 677.76 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171070223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).