ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate

C24H25FN6O4 — CID 166725696

About ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate

ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 166725696) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 166725696
• Molecular Formula: C24H25FN6O4
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.19
• IUPAC Name: ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)C(O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
• InChI: InChI=1S/C24H25FN6O4/c1-4-34-23(33)24(2,3)22(32)28-20-9-11-26-21(27-20)18-13-19(17-10-12-35-30-17)31(29-18)14-15-7-5-6-8-16(15)25/h5-13,22,32H,4,14H2,1-3H3,(H,26,27,28)
• InChIKey: MTSPAIARLVJOQH-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 128.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate (CID 166725696) is ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate.

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

The canonical SMILES for ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.

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

The InChIKey is MTSPAIARLVJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-4-34-23(33)24(2,3)22(32)28-20-9-11-26-21(27-20)18-13-19(17-10-12-35-30-17)31(29-18)14-15-7-5-6-8-16(15)25/h5-13,22,32H,4,14H2,1-3H3,(H,26,27,28).

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

ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 480.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 166725696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).