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

C32H41FN6O6S — CID 166169047

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

tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate (PubChem CID 166169047) has the molecular formula C32H41FN6O6S and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate
• PubChem CID: 166169047
• Molecular Formula: C32H41FN6O6S
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.28
• IUPAC Name: tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C(C)CCC4CCN(C(=O)OC(C)(C)C)CC4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C32H41FN6O6S/c1-7-37(6)46(42,43)36-28-13-11-26(33)29(25(28)19-34)44-23-10-12-27-24(18-23)30(40)39(20-35-27)21(2)8-9-22-14-16-38(17-15-22)31(41)45-32(3,4)5/h10-13,18,20-22,36H,7-9,14-17H2,1-6H3
• InChIKey: WIVIFCDIWRQOQN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 146.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate (CID 166169047) is tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C(C)CCC4CCN(C(=O)OC(C)(C)C)CC4)c(=O)c3c2)c1C#N.

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

The InChIKey is WIVIFCDIWRQOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O6S/c1-7-37(6)46(42,43)36-28-13-11-26(33)29(25(28)19-34)44-23-10-12-27-24(18-23)30(40)39(20-35-27)21(2)8-9-22-14-16-38(17-15-22)31(41)45-32(3,4)5/h10-13,18,20-22,36H,7-9,14-17H2,1-6H3.

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

tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 166169047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).