3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide

C28H31N7O2S — CID 130241193

About 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide

3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 130241193) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 130241193
• Molecular Formula: C28H31N7O2S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc2n1
• InChI: InChI=1S/C28H31N7O2S/c1-34(2)10-9-31-28(36)19-6-3-5-18(15-19)24-16-23-25(38-24)27(35-11-13-37-14-12-35)33-26(32-23)20-7-4-8-22(30)21(20)17-29/h3-8,15-17,29H,9-14,30H2,1-2H3,(H,31,36)/b29-17+
• InChIKey: LJRMVXQVNIDUHW-STBIYBPSSA-N
• XLogP: 3.73
• TPSA: 120.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 130241193) is 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc2n1.

What is the InChIKey of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is LJRMVXQVNIDUHW-STBIYBPSSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-34(2)10-9-31-28(36)19-6-3-5-18(15-19)24-16-23-25(38-24)27(35-11-13-37-14-12-35)33-26(32-23)20-7-4-8-22(30)21(20)17-29/h3-8,15-17,29H,9-14,30H2,1-2H3,(H,31,36)/b29-17+.

What are the key properties of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide?

3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 529.67 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 130241193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).