1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

C22H20F2N4O2 — CID 95815187

About 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 95815187) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
• PubChem CID: 95815187
• Molecular Formula: C22H20F2N4O2
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.16
• IUPAC Name: 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
• SMILES: Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)COc2ccc(F)cc2)n1
• InChI: InChI=1S/C22H20F2N4O2/c23-15-6-8-17(9-7-15)30-13-20(29)28-10-2-5-19(28)21-18(12-26-22(25)27-21)14-3-1-4-16(24)11-14/h1,3-4,6-9,11-12,19H,2,5,10,13H2,(H2,25,26,27)/t19-/m1/s1
• InChIKey: VZCOAACGRDEJPG-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?

The IUPAC name of 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 95815187) is 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.

What is the SMILES notation for 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?

The canonical SMILES for 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)COc2ccc(F)cc2)n1.

What is the InChIKey of 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?

The InChIKey is VZCOAACGRDEJPG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c23-15-6-8-17(9-7-15)30-13-20(29)28-10-2-5-19(28)21-18(12-26-22(25)27-21)14-3-1-4-16(24)11-14/h1,3-4,6-9,11-12,19H,2,5,10,13H2,(H2,25,26,27)/t19-/m1/s1.

What are the key properties of 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?

1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 410.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 95815187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).