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

C30H34FN5O3 — CID 58762368

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)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-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 58762368) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 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-fluoro-4-(2-isocyanopropan-2-yl)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-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 58762368
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione
• SMILES: [C-]#[N+]C(C)(C)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C30H34FN5O3/c1-18-14-19(2)36-28(33-18)34-26(35-36)16-22-25(37)17-30(39-27(22)38,21-8-6-7-9-21)13-12-20-10-11-23(24(31)15-20)29(3,4)32-5/h10-11,14-15,21-22H,6-9,12-13,16-17H2,1-4H3
• InChIKey: NTLURPFLNNEUKI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)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-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione (CID 58762368) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)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-fluoro-4-(2-isocyanopropan-2-yl)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-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione is [C-]#[N+]C(C)(C)c1ccc(CCC2(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-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is NTLURPFLNNEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-18-14-19(2)36-28(33-18)34-26(35-36)16-22-25(37)17-30(39-27(22)38,21-8-6-7-9-21)13-12-20-10-11-23(24(31)15-20)29(3,4)32-5/h10-11,14-15,21-22H,6-9,12-13,16-17H2,1-4H3.

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)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-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 531.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 58762368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).