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

C25H26FN7O4S — CID 87406336

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

2-[[2-[2-fluoro-5-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 87406336) has the molecular formula C25H26FN7O4S and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[[2-[2-fluoro-5-(2-hydroxyethyl)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-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 87406336
• Molecular Formula: C25H26FN7O4S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[[2-[2-fluoro-5-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(Cc1cc2nc(-c3cc(CCO)ccc3F)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C25H26FN7O4S/c1-32(25-27-12-16(13-28-25)24(35)31-36)14-17-11-20-21(38-17)23(33-5-8-37-9-6-33)30-22(29-20)18-10-15(4-7-34)2-3-19(18)26/h2-3,10-13,34,36H,4-9,14H2,1H3,(H,31,35)
• InChIKey: JRXRBFJHCQXJPZ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.41
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-(2-hydroxyethyl)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-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 87406336) is 2-[[2-[2-fluoro-5-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1cc2nc(-c3cc(CCO)ccc3F)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1.

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

The InChIKey is JRXRBFJHCQXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4S/c1-32(25-27-12-16(13-28-25)24(35)31-36)14-17-11-20-21(38-17)23(33-5-8-37-9-6-33)30-22(29-20)18-10-15(4-7-34)2-3-19(18)26/h2-3,10-13,34,36H,4-9,14H2,1H3,(H,31,35).

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

2-[[2-[2-fluoro-5-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 2.41, 8 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-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 87406336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).