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]ethanol

C23H26F3N7OS — CID 168849793

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]ethanol

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]ethanol (PubChem CID 168849793) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 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]ethanol.

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]ethanol
• PubChem CID: 168849793
• Molecular Formula: C23H26F3N7OS
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• 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]ethanol
• SMILES: CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(CCO)C4)c3c2C(F)(F)F)n1
• InChI: InChI=1S/C23H26F3N7OS/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/h5,7,9-10,13-14,34H,4,6,8,11-12H2,1-3H3
• InChIKey: JFVISVQXSNSITR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]ethanol?

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]ethanol (CID 168849793) 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]ethanol.

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]ethanol?

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]ethanol is CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(CCO)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]ethanol?

The InChIKey is JFVISVQXSNSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/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/h5,7,9-10,13-14,34H,4,6,8,11-12H2,1-3H3.

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]ethanol?

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]ethanol has a molecular weight of 505.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 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]ethanol is sourced from PubChem (CID 168849793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).