N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine

C26H24N4OS — CID 28505101

About N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine

N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine (PubChem CID 28505101) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
• PubChem CID: 28505101
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
• SMILES: CCOc1ccc(-c2csc3ncnc(NCCNc4cccc5ccccc45)c23)cc1
• InChI: InChI=1S/C26H24N4OS/c1-2-31-20-12-10-19(11-13-20)22-16-32-26-24(22)25(29-17-30-26)28-15-14-27-23-9-5-7-18-6-3-4-8-21(18)23/h3-13,16-17,27H,2,14-15H2,1H3,(H,28,29,30)
• InChIKey: ICKMULQWBMWPJK-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?

The IUPAC name of N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine (CID 28505101) is N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine.

What is the SMILES notation for N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?

The canonical SMILES for N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine is CCOc1ccc(-c2csc3ncnc(NCCNc4cccc5ccccc45)c23)cc1.

What is the InChIKey of N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?

The InChIKey is ICKMULQWBMWPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-2-31-20-12-10-19(11-13-20)22-16-32-26-24(22)25(29-17-30-26)28-15-14-27-23-9-5-7-18-6-3-4-8-21(18)23/h3-13,16-17,27H,2,14-15H2,1H3,(H,28,29,30).

What are the key properties of N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?

N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine has a molecular weight of 440.57 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine is sourced from PubChem (CID 28505101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).