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

C26H28N8O4S — CID 87223049

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

N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 87223049) has the molecular formula C26H28N8O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 87223049
• Molecular Formula: C26H28N8O4S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CC(=O)NCc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)N(O)C(=O)c4cncnc4)cc3n2)cc1
• InChI: InChI=1S/C26H28N8O4S/c1-17(35)29-12-18-3-5-19(6-4-18)24-30-22-11-21(39-23(22)25(31-24)33-7-9-38-10-8-33)15-32(2)34(37)26(36)20-13-27-16-28-14-20/h3-6,11,13-14,16,37H,7-10,12,15H2,1-2H3,(H,29,35)
• InChIKey: RAMSOFDWGQTGJX-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
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 N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 87223049) is N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

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

The canonical SMILES for N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CC(=O)NCc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)N(O)C(=O)c4cncnc4)cc3n2)cc1.

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

The InChIKey is RAMSOFDWGQTGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4S/c1-17(35)29-12-18-3-5-19(6-4-18)24-30-22-11-21(39-23(22)25(31-24)33-7-9-38-10-8-33)15-32(2)34(37)26(36)20-13-27-16-28-14-20/h3-6,11,13-14,16,37H,7-10,12,15H2,1-2H3,(H,29,35).

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

N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(acetamidomethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 87223049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).