7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide

C21H28N8O3S — CID 86682162

About 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide

7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide (PubChem CID 86682162) has the molecular formula C21H28N8O3S and a molecular weight of 472.58 g/mol. Its IUPAC name is 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide.

Molecular Properties

• Compound Name: 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide
• PubChem CID: 86682162
• Molecular Formula: C21H28N8O3S
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.20
• IUPAC Name: 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3sc(NCCCCCCC(=O)NO)cc3n2)cn1
• InChI: InChI=1S/C21H28N8O3S/c22-21-24-12-14(13-25-21)19-26-15-11-17(23-6-4-2-1-3-5-16(30)28-31)33-18(15)20(27-19)29-7-9-32-10-8-29/h11-13,23,31H,1-10H2,(H,28,30)(H2,22,24,25)
• InChIKey: PYYQXRFWFSYOKY-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 151.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide?

The IUPAC name of 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide (CID 86682162) is 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide.

What is the SMILES notation for 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide?

The canonical SMILES for 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide is Nc1ncc(-c2nc(N3CCOCC3)c3sc(NCCCCCCC(=O)NO)cc3n2)cn1.

What is the InChIKey of 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide?

The InChIKey is PYYQXRFWFSYOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S/c22-21-24-12-14(13-25-21)19-26-15-11-17(23-6-4-2-1-3-5-16(30)28-31)33-18(15)20(27-19)29-7-9-32-10-8-29/h11-13,23,31H,1-10H2,(H,28,30)(H2,22,24,25).

What are the key properties of 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide?

7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide has a molecular weight of 472.58 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]amino]-N-hydroxyheptanamide is sourced from PubChem (CID 86682162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).