2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine

C23H20N6OS2 — CID 166559601

About 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine

2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166559601) has the molecular formula C23H20N6OS2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 166559601
• Molecular Formula: C23H20N6OS2
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.11
• IUPAC Name: 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cn1ccnc1-c1nc(NCCOS)c2c(-c3ccccn3)c(-c3ccccc3)sc2n1
• InChI: InChI=1S/C23H20N6OS2/c1-29-13-11-26-22(29)21-27-20(25-12-14-30-31)18-17(16-9-5-6-10-24-16)19(32-23(18)28-21)15-7-3-2-4-8-15/h2-11,13,31H,12,14H2,1H3,(H,25,27,28)
• InChIKey: IVWZXFAKLNACNZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 77.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine (CID 166559601) is 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine is Cn1ccnc1-c1nc(NCCOS)c2c(-c3ccccn3)c(-c3ccccc3)sc2n1.

What is the InChIKey of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is IVWZXFAKLNACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS2/c1-29-13-11-26-22(29)21-27-20(25-12-14-30-31)18-17(16-9-5-6-10-24-16)19(32-23(18)28-21)15-7-3-2-4-8-15/h2-11,13,31H,12,14H2,1H3,(H,25,27,28).

What are the key properties of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?

2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 460.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166559601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).