6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline

C43H50F3N9O6S — CID 166168236

About 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline (PubChem CID 166168236) has the molecular formula C43H50F3N9O6S and a molecular weight of 877.99 g/mol. Its IUPAC name is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline.

Molecular Properties

• Compound Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline
• PubChem CID: 166168236
• Molecular Formula: C43H50F3N9O6S
• Molecular Weight: 877.99 g/mol
• Exact Mass: 877.36
• IUPAC Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(CCC4(F)CCN(C(=O)CN5CCC(c6ccc(NC7CCC(=O)NC7)cc6F)CC5)CC4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C43H50F3N9O6S/c1-3-52(2)62(59,60)51-38-10-8-35(44)41(34(38)24-47)61-31-6-9-37-33(23-31)42(58)55(27-49-37)21-16-43(46)14-19-54(20-15-43)40(57)26-53-17-12-28(13-18-53)32-7-4-29(22-36(32)45)50-30-5-11-39(56)48-25-30/h4,6-10,22-23,27-28,30,50-51H,3,5,11-21,25-26H2,1-2H3,(H,48,56)
• InChIKey: NLASMNLRGNRIKF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 182.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.99
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

The IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline (CID 166168236) is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline.

What is the SMILES notation for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

The canonical SMILES for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(CCC4(F)CCN(C(=O)CN5CCC(c6ccc(NC7CCC(=O)NC7)cc6F)CC5)CC4)c(=O)c3c2)c1C#N.

What is the InChIKey of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

The InChIKey is NLASMNLRGNRIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N9O6S/c1-3-52(2)62(59,60)51-38-10-8-35(44)41(34(38)24-47)61-31-6-9-37-33(23-31)42(58)55(27-49-37)21-16-43(46)14-19-54(20-15-43)40(57)26-53-17-12-28(13-18-53)32-7-4-29(22-36(32)45)50-30-5-11-39(56)48-25-30/h4,6-10,22-23,27-28,30,50-51H,3,5,11-21,25-26H2,1-2H3,(H,48,56).

What are the key properties of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline has a molecular weight of 877.99 g/mol, XLogP of 5.24, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-fluoro-1-[2-[4-[2-fluoro-4-[(6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]ethyl]-4-oxoquinazoline is sourced from PubChem (CID 166168236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).