N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide

C26H24F3N7O4S — CID 165417060

About N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide

N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 165417060) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 165417060
• Molecular Formula: C26H24F3N7O4S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCC(=O)NO)sc2ncnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
• InChI: InChI=1S/C26H24F3N7O4S/c1-14-20-22(31-13-32-24(20)41-21(14)23(38)30-11-3-6-19(37)36-40)33-16-7-9-17(10-8-16)34-25(39)35-18-5-2-4-15(12-18)26(27,28)29/h2,4-5,7-10,12-13,40H,3,6,11H2,1H3,(H,30,38)(H,36,37)(H,31,32,33)(H2,34,35,39)
• InChIKey: DFWIRVDXMQPWMH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 157.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 165417060) is N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCC(=O)NO)sc2ncnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.

What is the InChIKey of N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is DFWIRVDXMQPWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c1-14-20-22(31-13-32-24(20)41-21(14)23(38)30-11-3-6-19(37)36-40)33-16-7-9-17(10-8-16)34-25(39)35-18-5-2-4-15(12-18)26(27,28)29/h2,4-5,7-10,12-13,40H,3,6,11H2,1H3,(H,30,38)(H,36,37)(H,31,32,33)(H2,34,35,39).

What are the key properties of N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide?

N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 587.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 165417060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).