2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one

C29H32FN5O4 — CID 58762461

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762461) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762461
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one
• SMILES: [C-]#[N+]C(C)(C)c1ccc(OCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C29H32FN5O4/c1-17-12-18(2)35-27(32-17)33-25(34-35)14-21-24(36)15-29(39-26(21)37,19-8-6-7-9-19)16-38-20-10-11-22(23(30)13-20)28(3,4)31-5/h10-13,19,36H,6-9,14-16H2,1-4H3
• InChIKey: CYUGMVCWXOOXOD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 103.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one?

The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one (CID 58762461) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one.

What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one?

The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one is [C-]#[N+]C(C)(C)c1ccc(OCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.

What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one?

The InChIKey is CYUGMVCWXOOXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-17-12-18(2)35-27(32-17)33-25(34-35)14-21-24(36)15-29(39-26(21)37,19-8-6-7-9-19)16-38-20-10-11-22(23(30)13-20)28(3,4)31-5/h10-13,19,36H,6-9,14-16H2,1-4H3.

What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one?

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 533.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).