2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate

C26H27F2N7O4 — CID 118970768

About 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate

2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate (PubChem CID 118970768) has the molecular formula C26H27F2N7O4 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 118970768
• Molecular Formula: C26H27F2N7O4
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate
• SMILES: O=C(CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)OCCN1CCOCC1
• InChI: InChI=1S/C26H27F2N7O4/c27-19-4-2-1-3-18(19)17-35-23(21-6-11-39-33-21)15-22(32-35)26-30-16-20(28)25(31-26)29-7-5-24(36)38-14-10-34-8-12-37-13-9-34/h1-4,6,11,15-16H,5,7-10,12-14,17H2,(H,29,30,31)
• InChIKey: AGXHUENWLULGDC-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 120.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate (CID 118970768) is 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate.

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

The canonical SMILES for 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate is O=C(CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)OCCN1CCOCC1.

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

The InChIKey is AGXHUENWLULGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4/c27-19-4-2-1-3-18(19)17-35-23(21-6-11-39-33-21)15-22(32-35)26-30-16-20(28)25(31-26)29-7-5-24(36)38-14-10-34-8-12-37-13-9-34/h1-4,6,11,15-16H,5,7-10,12-14,17H2,(H,29,30,31).

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

2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 539.54 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 118970768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).