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

C22H22N8O3S — CID 46841514

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

2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 46841514) has the molecular formula C22H22N8O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 46841514
• Molecular Formula: C22H22N8O3S
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: Nc1ccc(-c2nc(N3CCOCC3)c3sc(CNc4ncc(C(=O)NO)cn4)cc3n2)cc1
• InChI: InChI=1S/C22H22N8O3S/c23-15-3-1-13(2-4-15)19-27-17-9-16(12-26-22-24-10-14(11-25-22)21(31)29-32)34-18(17)20(28-19)30-5-7-33-8-6-30/h1-4,9-11,32H,5-8,12,23H2,(H,29,31)(H,24,25,26)
• InChIKey: WXPNAPRTMLYJSK-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 151.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 46841514) is 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide is Nc1ccc(-c2nc(N3CCOCC3)c3sc(CNc4ncc(C(=O)NO)cn4)cc3n2)cc1.

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

The InChIKey is WXPNAPRTMLYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3S/c23-15-3-1-13(2-4-15)19-27-17-9-16(12-26-22-24-10-14(11-25-22)21(31)29-32)34-18(17)20(28-19)30-5-7-33-8-6-30/h1-4,9-11,32H,5-8,12,23H2,(H,29,31)(H,24,25,26).

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

2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 46841514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).