2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde

C23H24F3N7OS — CID 168849789

About 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde

2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde (PubChem CID 168849789) has the molecular formula C23H24F3N7OS and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde
• PubChem CID: 168849789
• Molecular Formula: C23H24F3N7OS
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde
• SMILES: CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(CC=O)C4)c3c2C(F)(F)F)n1
• InChI: InChI=1S/C23H24F3N7OS/c1-13(2)33-9-5-15(30-33)18-17(23(24,25)26)16-20(32-8-4-14(12-32)6-11-34)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3
• InChIKey: BJNXEOAVTANAMY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 81.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde?

The IUPAC name of 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde (CID 168849789) is 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde?

The canonical SMILES for 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde is CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(CC=O)C4)c3c2C(F)(F)F)n1.

What is the InChIKey of 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde?

The InChIKey is BJNXEOAVTANAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7OS/c1-13(2)33-9-5-15(30-33)18-17(23(24,25)26)16-20(32-8-4-14(12-32)6-11-34)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3.

What are the key properties of 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde?

2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde has a molecular weight of 503.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 168849789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).