N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

C21H23N5S — CID 110496280

About N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 110496280) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 110496280
• Molecular Formula: C21H23N5S
• Molecular Weight: 377.52 g/mol
• Exact Mass: 377.17
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)c1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1
• InChI: InChI=1S/C21H23N5S/c1-15(2)16-4-6-17(7-5-16)18-12-27-21-19(18)20(24-13-25-21)23-8-3-10-26-11-9-22-14-26/h4-7,9,11-15H,3,8,10H2,1-2H3,(H,23,24,25)
• InChIKey: RBCSYIXDVPUUHB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 110496280) is N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is CC(C)c1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is RBCSYIXDVPUUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-15(2)16-4-6-17(7-5-16)18-12-27-21-19(18)20(24-13-25-21)23-8-3-10-26-11-9-22-14-26/h4-7,9,11-15H,3,8,10H2,1-2H3,(H,23,24,25).

What are the key properties of N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 377.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110496280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).