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

C23H22FN7O3S — CID 46841804

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

2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 46841804) has the molecular formula C23H22FN7O3S and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 46841804
• Molecular Formula: C23H22FN7O3S
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(Cc1cc2nc(-c3ccc(F)cc3)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C23H22FN7O3S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-17-10-18-19(35-17)21(31-6-8-34-9-7-31)28-20(27-18)14-2-4-16(24)5-3-14/h2-5,10-12,33H,6-9,13H2,1H3,(H,29,32)
• InChIKey: ZWTXPCXDBHVVRW-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 46841804) is 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1cc2nc(-c3ccc(F)cc3)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1.

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

The InChIKey is ZWTXPCXDBHVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-17-10-18-19(35-17)21(31-6-8-34-9-7-31)28-20(27-18)14-2-4-16(24)5-3-14/h2-5,10-12,33H,6-9,13H2,1H3,(H,29,32).

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

2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 46841804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).