2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile

C29H32FN5O4 — CID 91120194

About 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 91120194) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile
• PubChem CID: 91120194
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(COc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C29H32FN5O4/c1-17-11-18(2)35-27(32-17)33-25(34-35)13-21-24(36)14-29(39-26(21)37,19-7-5-6-8-19)16-38-20-9-10-22(23(30)12-20)28(3,4)15-31/h9-12,19,21H,5-8,13-14,16H2,1-4H3
• InChIKey: TYSIGOQIOGZGGY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.36
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 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile (CID 91120194) is 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile is Cc1cc(C)n2nc(CC3C(=O)CC(COc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1.

What is the InChIKey of 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?

The InChIKey is TYSIGOQIOGZGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-17-11-18(2)35-27(32-17)33-25(34-35)13-21-24(36)14-29(39-26(21)37,19-7-5-6-8-19)16-38-20-9-10-22(23(30)12-20)28(3,4)15-31/h9-12,19,21H,5-8,13-14,16H2,1-4H3.

What are the key properties of 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?

2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 533.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 91120194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).