N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide

C25H26F3N9O4 — CID 122648347

About N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide

N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 122648347) has the molecular formula C25H26F3N9O4 and a molecular weight of 573.54 g/mol. Its IUPAC name is N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
• PubChem CID: 122648347
• Molecular Formula: C25H26F3N9O4
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
• SMILES: COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1
• InChI: InChI=1S/C25H26F3N9O4/c1-35(24-29-11-14(12-30-24)23(38)34-39)13-18-31-19-21(36(18)2)32-20(33-22(19)37-6-8-41-9-7-37)16-10-15(25(26,27)28)4-5-17(16)40-3/h4-5,10-12,39H,6-9,13H2,1-3H3,(H,34,38)
• InChIKey: DAYLWSSRTURXPD-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 143.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide (CID 122648347) is N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide is COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1.

What is the InChIKey of N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The InChIKey is DAYLWSSRTURXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O4/c1-35(24-29-11-14(12-30-24)23(38)34-39)13-18-31-19-21(36(18)2)32-20(33-22(19)37-6-8-41-9-7-37)16-10-15(25(26,27)28)4-5-17(16)40-3/h4-5,10-12,39H,6-9,13H2,1-3H3,(H,34,38).

What are the key properties of N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 573.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122648347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).