tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate

C27H32FN5O5S — CID 169300319

IUPACtert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(Cc2ccc3ncn(CCCC(=O)OC(C)(C)C)c(=O)c3c2)c1C#N
InChIInChI=1S/C27H32FN5O5S/c1-6-32(5)39(36,37)31-24-12-10-22(28)19(21(24)16-29)14-18-9-11-23-20(15-18)26(35)33(17-30-23)13-7-8-25(34)38-27(2,3)4/h9-12,15,17,31H,6-8,13-14H2,1-5H3
InChIKeyULCDLSKYINQVLD-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.73
Rot. Bonds10

About tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate

tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate (PubChem CID 169300319) has the molecular formula C27H32FN5O5S and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate
PubChem CID169300319
Molecular FormulaC27H32FN5O5S
Molecular Weight557.65 g/mol
Exact Mass557.21
IUPAC Nametert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(Cc2ccc3ncn(CCCC(=O)OC(C)(C)C)c(=O)c3c2)c1C#N
InChIInChI=1S/C27H32FN5O5S/c1-6-32(5)39(36,37)31-24-12-10-22(28)19(21(24)16-29)14-18-9-11-23-20(15-18)26(35)33(17-30-23)13-7-8-25(34)38-27(2,3)4/h9-12,15,17,31H,6-8,13-14H2,1-5H3
InChIKeyULCDLSKYINQVLD-UHFFFAOYSA-N
XLogP3.73
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate?
The IUPAC name of tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate (CID 169300319) is tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate?
The canonical SMILES for tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Cc2ccc3ncn(CCCC(=O)OC(C)(C)C)c(=O)c3c2)c1C#N.
What is the InChIKey of tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate?
The InChIKey is ULCDLSKYINQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5S/c1-6-32(5)39(36,37)31-24-12-10-22(28)19(21(24)16-29)14-18-9-11-23-20(15-18)26(35)33(17-30-23)13-7-8-25(34)38-27(2,3)4/h9-12,15,17,31H,6-8,13-14H2,1-5H3.
What are the key properties of tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate?
tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate has a molecular weight of 557.65 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate is sourced from PubChem (CID 169300319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).