3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

C27H26N6O2S — CID 139340382

About 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (PubChem CID 139340382) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
• PubChem CID: 139340382
• Molecular Formula: C27H26N6O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.18
• IUPAC Name: 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
• SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C=O)nc23)cc1SC
• InChI: InChI=1S/C27H26N6O2S/c1-17-25(19-8-9-22(35-3)23(13-19)36-4)27-30-21(16-34)14-24(33(27)31-17)29-15-18-6-5-7-20(12-18)26-28-10-11-32(26)2/h5-14,16,29H,15H2,1-4H3
• InChIKey: LMYPOEVHIGOJPM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.26
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-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

The IUPAC name of 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (CID 139340382) is 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.

What is the SMILES notation for 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

The canonical SMILES for 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is COc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C=O)nc23)cc1SC.

What is the InChIKey of 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

The InChIKey is LMYPOEVHIGOJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-17-25(19-8-9-22(35-3)23(13-19)36-4)27-30-21(16-34)14-24(33(27)31-17)29-15-18-6-5-7-20(12-18)26-28-10-11-32(26)2/h5-14,16,29H,15H2,1-4H3.

What are the key properties of 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde has a molecular weight of 498.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxy-3-methylsulfanylphenyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 139340382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).