6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide

C20H26N8O2S — CID 87657923

About 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide

6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide (PubChem CID 87657923) has the molecular formula C20H26N8O2S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide
• PubChem CID: 87657923
• Molecular Formula: C20H26N8O2S
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.19
• IUPAC Name: 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide
• SMILES: Cc1cc(Nc2cc(NCCCCCC(=O)NO)nc(Sc3ccc(N)cc3)n2)n[nH]1
• InChI: InChI=1S/C20H26N8O2S/c1-13-11-18(27-26-13)23-17-12-16(22-10-4-2-3-5-19(29)28-30)24-20(25-17)31-15-8-6-14(21)7-9-15/h6-9,11-12,30H,2-5,10,21H2,1H3,(H,28,29)(H3,22,23,24,25,26,27)
• InChIKey: JXRRUIVMBYMHEO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 153.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?

The IUPAC name of 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide (CID 87657923) is 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?

The canonical SMILES for 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide is Cc1cc(Nc2cc(NCCCCCC(=O)NO)nc(Sc3ccc(N)cc3)n2)n[nH]1.

What is the InChIKey of 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?

The InChIKey is JXRRUIVMBYMHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2S/c1-13-11-18(27-26-13)23-17-12-16(22-10-4-2-3-5-19(29)28-30)24-20(25-17)31-15-8-6-14(21)7-9-15/h6-9,11-12,30H,2-5,10,21H2,1H3,(H,28,29)(H3,22,23,24,25,26,27).

What are the key properties of 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?

6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide has a molecular weight of 442.55 g/mol, XLogP of 3.46, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 87657923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).