cis-(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]cyclopentane-1-carbaldehyde

C23H24F3N7OS — CID 168849815

About cis-(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]cyclopentane-1-carbaldehyde

cis-(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]cyclopentane-1-carbaldehyde (PubChem CID 168849815) has the molecular formula C23H24F3N7OS and a molecular weight of 503.55 g/mol. Its IUPAC name is cis-(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]cyclopentane-1-carbaldehyde.

Molecular Properties

• Compound Name: cis-(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]cyclopentane-1-carbaldehyde
• PubChem CID: 168849815
• Molecular Formula: C23H24F3N7OS
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.17
• IUPAC Name: cis-(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]cyclopentane-1-carbaldehyde
• SMILES: CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N[C@@H]4CC[C@H](C=O)C4)c3c2C(F)(F)F)n1
• InChI: InChI=1S/C23H24F3N7OS/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/h6-9,11-14H,4-5,10H2,1-3H3,(H,28,29,30)/t13-,14+/m0/s1
• InChIKey: NYRGYJGQBNPOHJ-UONOGXRCSA-N
• XLogP: 5.33
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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 cis-(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]cyclopentane-1-carbaldehyde?

The IUPAC name of cis-(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]cyclopentane-1-carbaldehyde (CID 168849815) is cis-(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]cyclopentane-1-carbaldehyde.

What is the SMILES notation for cis-(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]cyclopentane-1-carbaldehyde?

The canonical SMILES for cis-(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]cyclopentane-1-carbaldehyde is CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N[C@@H]4CC[C@H](C=O)C4)c3c2C(F)(F)F)n1.

What is the InChIKey of cis-(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]cyclopentane-1-carbaldehyde?

The InChIKey is NYRGYJGQBNPOHJ-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24F3N7OS/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/h6-9,11-14H,4-5,10H2,1-3H3,(H,28,29,30)/t13-,14+/m0/s1.

What are the key properties of cis-(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]cyclopentane-1-carbaldehyde?

cis-(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]cyclopentane-1-carbaldehyde has a molecular weight of 503.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(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]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 168849815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).