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

C23H22FN7O4S — CID 86682191

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

2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 86682191) has the molecular formula C23H22FN7O4S and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[[2-(2-fluoro-5-hydroxyphenyl)-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-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 86682191
• Molecular Formula: C23H22FN7O4S
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(Cc1cc2nc(-c3cc(O)ccc3F)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C23H22FN7O4S/c1-30(23-25-10-13(11-26-23)22(33)29-34)12-15-9-18-19(36-15)21(31-4-6-35-7-5-31)28-20(27-18)16-8-14(32)2-3-17(16)24/h2-3,8-11,32,34H,4-7,12H2,1H3,(H,29,33)
• InChIKey: PUGCUYCBGRSTHQ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-[[2-(2-fluoro-5-hydroxyphenyl)-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-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 86682191) is 2-[[2-(2-fluoro-5-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1cc2nc(-c3cc(O)ccc3F)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1.

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

The InChIKey is PUGCUYCBGRSTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O4S/c1-30(23-25-10-13(11-26-23)22(33)29-34)12-15-9-18-19(36-15)21(31-4-6-35-7-5-31)28-20(27-18)16-8-14(32)2-3-17(16)24/h2-3,8-11,32,34H,4-7,12H2,1H3,(H,29,33).

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

2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 86682191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).