N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide

C27H28N6O3S — CID 130242036

About N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide

N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide (PubChem CID 130242036) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide
• PubChem CID: 130242036
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide
• SMILES: [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CNC(=O)Cc3cccc(OC)c3)cc2n1
• InChI: InChI=1S/C27H28N6O3S/c1-35-18-5-2-4-17(12-18)13-24(34)30-16-19-14-23-25(37-19)27(33-8-10-36-11-9-33)32-26(31-23)20-6-3-7-22(29)21(20)15-28/h2-7,12,14-15,28H,8-11,13,16,29H2,1H3,(H,30,34)/b28-15+
• InChIKey: FMYBIOZQQCUOLH-RWPZCVJISA-N
• XLogP: 3.64
• TPSA: 126.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.64
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 N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide?

The IUPAC name of N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide (CID 130242036) is N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CNC(=O)Cc3cccc(OC)c3)cc2n1.

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

The InChIKey is FMYBIOZQQCUOLH-RWPZCVJISA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-35-18-5-2-4-17(12-18)13-24(34)30-16-19-14-23-25(37-19)27(33-8-10-36-11-9-33)32-26(31-23)20-6-3-7-22(29)21(20)15-28/h2-7,12,14-15,28H,8-11,13,16,29H2,1H3,(H,30,34)/b28-15+.

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

N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 516.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 130242036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).