[4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone

C25H26FN5O2 — CID 110240052

About [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone

[4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 110240052) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
• PubChem CID: 110240052
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
• SMILES: O=C(C1CCCO1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1
• InChI: InChI=1S/C25H26FN5O2/c26-19-5-1-6-20(14-19)28-23-15-21(18-4-2-10-27-16-18)29-24(30-23)17-8-11-31(12-9-17)25(32)22-7-3-13-33-22/h1-2,4-6,10,14-17,22H,3,7-9,11-13H2,(H,28,29,30)
• InChIKey: AOWMJRBCSPEEBE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?

The IUPAC name of [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone (CID 110240052) is [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone.

What is the SMILES notation for [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?

The canonical SMILES for [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1.

What is the InChIKey of [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?

The InChIKey is AOWMJRBCSPEEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-19-5-1-6-20(14-19)28-23-15-21(18-4-2-10-27-16-18)29-24(30-23)17-8-11-31(12-9-17)25(32)22-7-3-13-33-22/h1-2,4-6,10,14-17,22H,3,7-9,11-13H2,(H,28,29,30).

What are the key properties of [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?

[4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 447.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 110240052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).