N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide

C29H30N6O4S2 — CID 134816500

About N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide

N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide (PubChem CID 134816500) has the molecular formula C29H30N6O4S2 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 134816500
• Molecular Formula: C29H30N6O4S2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.18
• IUPAC Name: N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NC2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4sccc4n3)CC2)cc1
• InChI: InChI=1S/C29H30N6O4S2/c1-17-14-20(16-30)15-18(2)26(17)39-28-27-25(12-13-40-27)33-29(34-28)32-22-4-6-23(7-5-22)35-41(37,38)24-10-8-21(9-11-24)31-19(3)36/h8-15,22-23,35H,4-7H2,1-3H3,(H,31,36)(H,32,33,34)
• InChIKey: YFTJITLJUSXOMX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide (CID 134816500) is N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4sccc4n3)CC2)cc1.

What is the InChIKey of N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide?

The InChIKey is YFTJITLJUSXOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S2/c1-17-14-20(16-30)15-18(2)26(17)39-28-27-25(12-13-40-27)33-29(34-28)32-22-4-6-23(7-5-22)35-41(37,38)24-10-8-21(9-11-24)31-19(3)36/h8-15,22-23,35H,4-7H2,1-3H3,(H,31,36)(H,32,33,34).

What are the key properties of N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide?

N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide has a molecular weight of 590.73 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 134816500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).