6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione

C29H32FN5O4 — CID 91155128

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

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione (PubChem CID 91155128) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione
• PubChem CID: 91155128
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione
• 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/h10-13,19,21H,6-9,14-16H2,1-4H3
• InChIKey: SPPXKCMNMZIVMP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 100.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione (CID 91155128) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione 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 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione?

The InChIKey is SPPXKCMNMZIVMP-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/h10-13,19,21H,6-9,14-16H2,1-4H3.

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

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione has a molecular weight of 533.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]oxane-2,4-dione is sourced from PubChem (CID 91155128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).