6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione

C32H38N6O3 — CID 91216825

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91216825) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91216825
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1Cn1cccn1
• InChI: InChI=1S/C32H38N6O3/c1-4-24-17-23(10-11-25(24)20-37-15-7-14-33-37)12-13-32(26-8-5-6-9-26)19-28(39)27(30(40)41-32)18-29-35-31-34-21(2)16-22(3)38(31)36-29/h7,10-11,14-17,26-27H,4-6,8-9,12-13,18-20H2,1-3H3
• InChIKey: GMINTTIICPZONH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 104.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione (CID 91216825) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1Cn1cccn1.

What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is GMINTTIICPZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-4-24-17-23(10-11-25(24)20-37-15-7-14-33-37)12-13-32(26-8-5-6-9-26)19-28(39)27(30(40)41-32)18-29-35-31-34-21(2)16-22(3)38(31)36-29/h7,10-11,14-17,26-27H,4-6,8-9,12-13,18-20H2,1-3H3.

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 554.70 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91216825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).