2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C25H25FN8O4S — CID 123490881

About 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 123490881) has the molecular formula C25H25FN8O4S and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 123490881
• Molecular Formula: C25H25FN8O4S
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CC(=NO)c1ccc(F)c(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)c1
• InChI: InChI=1S/C25H25FN8O4S/c1-14(31-36)15-3-4-19(26)18(9-15)22-29-20-10-17(39-21(20)23(30-22)34-5-7-38-8-6-34)13-33(2)25-27-11-16(12-28-25)24(35)32-37/h3-4,9-12,36-37H,5-8,13H2,1-2H3,(H,32,35)
• InChIKey: FVMJMVOCZVUOMW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 149.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 123490881) is 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CC(=NO)c1ccc(F)c(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)c1.

What is the InChIKey of 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is FVMJMVOCZVUOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O4S/c1-14(31-36)15-3-4-19(26)18(9-15)22-29-20-10-17(39-21(20)23(30-22)34-5-7-38-8-6-34)13-33(2)25-27-11-16(12-28-25)24(35)32-37/h3-4,9-12,36-37H,5-8,13H2,1-2H3,(H,32,35).

What are the key properties of 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 552.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-fluoro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 123490881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).