diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate

C25H25FN6O5 — CID 90425434

About diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate

diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate (PubChem CID 90425434) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
• PubChem CID: 90425434
• Molecular Formula: C25H25FN6O5
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
• SMILES: CCOC(=O)C(C)(C(=O)OCC)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N
• InChI: InChI=1S/C25H25FN6O5/c1-4-35-23(33)25(3,24(34)36-5-2)21-17(27)13-28-22(29-21)19-12-20(18-10-11-37-31-18)32(30-19)14-15-8-6-7-9-16(15)26/h6-13H,4-5,14,27H2,1-3H3
• InChIKey: XUUVADXSNZSBFT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 148.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate?

The IUPAC name of diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate (CID 90425434) is diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate.

What is the SMILES notation for diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate?

The canonical SMILES for diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N.

What is the InChIKey of diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate?

The InChIKey is XUUVADXSNZSBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-4-35-23(33)25(3,24(34)36-5-2)21-17(27)13-28-22(29-21)19-12-20(18-10-11-37-31-18)32(30-19)14-15-8-6-7-9-16(15)26/h6-13H,4-5,14,27H2,1-3H3.

What are the key properties of diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate?

diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate has a molecular weight of 508.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate is sourced from PubChem (CID 90425434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).