N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide

C28H36N6O5S — CID 164622765

About N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide

N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide (PubChem CID 164622765) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide
• PubChem CID: 164622765
• Molecular Formula: C28H36N6O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.25
• IUPAC Name: N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide
• SMILES: Cc1cnc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc1Nc1ccccc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C28H36N6O5S/c1-19(2)40(38,39)24-11-9-8-10-23(24)32-27-20(3)18-29-28(33-27)31-22-16-14-21(15-17-22)30-25(35)12-6-4-5-7-13-26(36)34-37/h8-11,14-19,37H,4-7,12-13H2,1-3H3,(H,30,35)(H,34,36)(H2,29,31,32,33)
• InChIKey: BKUNHYRQESJFNO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 162.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide (CID 164622765) is N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide.

What is the SMILES notation for N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide?

The canonical SMILES for N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide is Cc1cnc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc1Nc1ccccc1S(=O)(=O)C(C)C.

What is the InChIKey of N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide?

The InChIKey is BKUNHYRQESJFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-19(2)40(38,39)24-11-9-8-10-23(24)32-27-20(3)18-29-28(33-27)31-22-16-14-21(15-17-22)30-25(35)12-6-4-5-7-13-26(36)34-37/h8-11,14-19,37H,4-7,12-13H2,1-3H3,(H,30,35)(H,34,36)(H2,29,31,32,33).

What are the key properties of N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide?

N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide has a molecular weight of 568.70 g/mol, XLogP of 5.24, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide is sourced from PubChem (CID 164622765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).