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

C26H22BrFN4O — CID 158194737

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

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one (PubChem CID 158194737) has the molecular formula C26H22BrFN4O and a molecular weight of 505.39 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one
• PubChem CID: 158194737
• Molecular Formula: C26H22BrFN4O
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.10
• IUPAC Name: 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one
• SMILES: Cc1cc(-c2nc(C(=O)CCc3ccccc3Br)c(N)nc2-c2ccc(F)cc2)cc(C)n1
• InChI: InChI=1S/C26H22BrFN4O/c1-15-13-19(14-16(2)30-15)24-23(18-7-10-20(28)11-8-18)32-26(29)25(31-24)22(33)12-9-17-5-3-4-6-21(17)27/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,29,32)
• InChIKey: GAEZSAJRXBUOAL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 81.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-bromophenyl)propan-1-one?

The IUPAC name of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one (CID 158194737) is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)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-(2-bromophenyl)propan-1-one?

The canonical SMILES for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one is Cc1cc(-c2nc(C(=O)CCc3ccccc3Br)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-(2-bromophenyl)propan-1-one?

The InChIKey is GAEZSAJRXBUOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O/c1-15-13-19(14-16(2)30-15)24-23(18-7-10-20(28)11-8-18)32-26(29)25(31-24)22(33)12-9-17-5-3-4-6-21(17)27/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,29,32).

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

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one has a molecular weight of 505.39 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-bromophenyl)propan-1-one is sourced from PubChem (CID 158194737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).