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

C30H35FN4O4 — CID 90996507

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

6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 90996507) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 90996507
• Molecular Formula: C30H35FN4O4
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(OCC5CC5)c(F)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C30H35FN4O4/c1-18-13-19(2)35-29(32-18)33-27(34-35)15-23-25(36)16-30(39-28(23)37,22-5-3-4-6-22)12-11-20-9-10-26(24(31)14-20)38-17-21-7-8-21/h9-10,13-14,21-23H,3-8,11-12,15-17H2,1-2H3
• InChIKey: IAQCKPSCDUCZJA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 95.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 90996507) is 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

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

The canonical SMILES for 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(OCC5CC5)c(F)c4)(C4CCCC4)OC3=O)nc2n1.

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

The InChIKey is IAQCKPSCDUCZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-18-13-19(2)35-29(32-18)33-27(34-35)15-23-25(36)16-30(39-28(23)37,22-5-3-4-6-22)12-11-20-9-10-26(24(31)14-20)38-17-21-7-8-21/h9-10,13-14,21-23H,3-8,11-12,15-17H2,1-2H3.

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

6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 534.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 90996507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).