3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde

C22H25N7OS — CID 167390146

About 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde

3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde (PubChem CID 167390146) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde
• PubChem CID: 167390146
• Molecular Formula: C22H25N7OS
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.18
• IUPAC Name: 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde
• SMILES: Cc1c(-c2ccn(C(C)C)n2)sc2nc(-c3nccn3C)nc(NC3CC(C=O)C3)c12
• InChI: InChI=1S/C22H25N7OS/c1-12(2)29-7-5-16(27-29)18-13(3)17-19(24-15-9-14(10-15)11-30)25-20(26-22(17)31-18)21-23-6-8-28(21)4/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,24,25,26)
• InChIKey: DLIDGNMOAJNEQH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	4.23
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 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde?

The IUPAC name of 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde (CID 167390146) is 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde.

What is the SMILES notation for 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde?

The canonical SMILES for 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde is Cc1c(-c2ccn(C(C)C)n2)sc2nc(-c3nccn3C)nc(NC3CC(C=O)C3)c12.

What is the InChIKey of 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde?

The InChIKey is DLIDGNMOAJNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-12(2)29-7-5-16(27-29)18-13(3)17-19(24-15-9-14(10-15)11-30)25-20(26-22(17)31-18)21-23-6-8-28(21)4/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,24,25,26).

What are the key properties of 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde?

3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde has a molecular weight of 435.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 167390146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).