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

IUPACdiethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N
InChIInChI=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
InChIKeyXUUVADXSNZSBFT-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.15
Rot. Bonds9

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 Namediethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
PubChem CID90425434
Molecular FormulaC25H25FN6O5
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Namediethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N
InChIInChI=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
InChIKeyXUUVADXSNZSBFT-UHFFFAOYSA-N
XLogP3.15
TPSA148.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).