1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one

C25H21F2N5O — CID 159806025

About 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one (PubChem CID 159806025) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one
• PubChem CID: 159806025
• Molecular Formula: C25H21F2N5O
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one
• SMILES: Cc1cc(-c2nc(C(=O)CCc3ncccc3F)c(N)nc2-c2ccc(F)cc2)cc(C)n1
• InChI: InChI=1S/C25H21F2N5O/c1-14-12-17(13-15(2)30-14)23-22(16-5-7-18(26)8-6-16)32-25(28)24(31-23)21(33)10-9-20-19(27)4-3-11-29-20/h3-8,11-13H,9-10H2,1-2H3,(H2,28,32)
• InChIKey: UKKNFXZLFNCMTH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one?

The IUPAC name of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one (CID 159806025) is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one.

What is the SMILES notation for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one?

The canonical SMILES for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one is Cc1cc(-c2nc(C(=O)CCc3ncccc3F)c(N)nc2-c2ccc(F)cc2)cc(C)n1.

What is the InChIKey of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one?

The InChIKey is UKKNFXZLFNCMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-14-12-17(13-15(2)30-14)23-22(16-5-7-18(26)8-6-16)32-25(28)24(31-23)21(33)10-9-20-19(27)4-3-11-29-20/h3-8,11-13H,9-10H2,1-2H3,(H2,28,32).

What are the key properties of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one?

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one has a molecular weight of 445.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(3-fluoro-2-pyridinyl)propan-1-one is sourced from PubChem (CID 159806025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).