2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C24H25N9O4S — CID 87286133

About 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 87286133) has the molecular formula C24H25N9O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 87286133
• Molecular Formula: C24H25N9O4S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CC(=O)Nc1ccc(C2CN(c3ncc4sc(CN(C)c5ncc(C(=O)NO)cn5)cc4n3)CCO2)cn1
• InChI: InChI=1S/C24H25N9O4S/c1-14(34)29-21-4-3-15(8-25-21)19-13-33(5-6-37-19)24-28-11-20-18(30-24)7-17(38-20)12-32(2)23-26-9-16(10-27-23)22(35)31-36/h3-4,7-11,19,36H,5-6,12-13H2,1-2H3,(H,31,35)(H,25,29,34)
• InChIKey: JTBUFMHYOUIBSD-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 158.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
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 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 87286133) is 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CC(=O)Nc1ccc(C2CN(c3ncc4sc(CN(C)c5ncc(C(=O)NO)cn5)cc4n3)CCO2)cn1.

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

The InChIKey is JTBUFMHYOUIBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O4S/c1-14(34)29-21-4-3-15(8-25-21)19-13-33(5-6-37-19)24-28-11-20-18(30-24)7-17(38-20)12-32(2)23-26-9-16(10-27-23)22(35)31-36/h3-4,7-11,19,36H,5-6,12-13H2,1-2H3,(H,31,35)(H,25,29,34).

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

2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(6-acetamido-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 87286133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).