[(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol

C23H26F3N7OS — CID 168849812

About [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 168849812) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 168849812
• Molecular Formula: C23H26F3N7OS
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• IUPAC Name: [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N[C@@H]4CC[C@H](CO)C4)c3c2C(F)(F)F)n1
• InChI: InChI=1S/C23H26F3N7OS/c1-12(2)33-8-6-15(31-33)18-17(23(24,25)26)16-19(28-14-5-4-13(10-14)11-34)29-20(30-22(16)35-18)21-27-7-9-32(21)3/h6-9,12-14,34H,4-5,10-11H2,1-3H3,(H,28,29,30)/t13-,14+/m0/s1
• InChIKey: TZPZDCFPKYNRRV-UONOGXRCSA-N
• XLogP: 5.13
• TPSA: 93.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The IUPAC name of [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 168849812) is [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The canonical SMILES for [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol is CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N[C@@H]4CC[C@H](CO)C4)c3c2C(F)(F)F)n1.

What is the InChIKey of [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The InChIKey is TZPZDCFPKYNRRV-UONOGXRCSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-12(2)33-8-6-15(31-33)18-17(23(24,25)26)16-19(28-14-5-4-13(10-14)11-34)29-20(30-22(16)35-18)21-27-7-9-32(21)3/h6-9,12-14,34H,4-5,10-11H2,1-3H3,(H,28,29,30)/t13-,14+/m0/s1.

What are the key properties of [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

[(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 505.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 168849812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).