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

C27H24F2N4O2 — CID 159917883

IUPAC1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(F)cc1CCC(=O)c1nc(-c2cc(C)nc(C)c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C27H24F2N4O2/c1-15-12-19(13-16(2)31-15)25-24(17-4-7-20(28)8-5-17)33-27(30)26(32-25)22(34)10-6-18-14-21(29)9-11-23(18)35-3/h4-5,7-9,11-14H,6,10H2,1-3H3,(H2,30,33)
InChIKeyNYADTUIBUOFEIK-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.51
Rot. Bonds7

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

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one (PubChem CID 159917883) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one
PubChem CID159917883
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(F)cc1CCC(=O)c1nc(-c2cc(C)nc(C)c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C27H24F2N4O2/c1-15-12-19(13-16(2)31-15)25-24(17-4-7-20(28)8-5-17)33-27(30)26(32-25)22(34)10-6-18-14-21(29)9-11-23(18)35-3/h4-5,7-9,11-14H,6,10H2,1-3H3,(H2,30,33)
InChIKeyNYADTUIBUOFEIK-UHFFFAOYSA-N
XLogP5.51
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-[2-(difluoromethoxy)phenyl]propan-1-one
CID 162051857
1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(2-bromophenyl)propan-1-one
CID 158194737
methyl 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazine-2-carboxylate
CID 155209194
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
3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[(3-fluoro-2-methoxyphenyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
CID 146386427
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
3-amino-N-(2-chlorophenyl)-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazine-2-carboxamide
CID 175551354
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
5-(2,6-dimethyl-4-pyridinyl)-6-(4-fluorophenyl)pyrazin-2-amine
CID 172678638
3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 11372612
1-[3-amino-6-(2-methyl-4-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazin-2-yl]-3-(2,6-difluorophenyl)propan-1-one
CID 158041244
1-(5-fluoro-2-methoxyphenyl)pentan-3-ol
CID 82782849

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-(5-fluoro-2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one (CID 159917883) is 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)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-(5-fluoro-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one is COc1ccc(F)cc1CCC(=O)c1nc(-c2cc(C)nc(C)c2)c(-c2ccc(F)cc2)nc1N.
What is the InChIKey of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one?
The InChIKey is NYADTUIBUOFEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-15-12-19(13-16(2)31-15)25-24(17-4-7-20(28)8-5-17)33-27(30)26(32-25)22(34)10-6-18-14-21(29)9-11-23(18)35-3/h4-5,7-9,11-14H,6,10H2,1-3H3,(H2,30,33).
What are the key properties of 1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one?
1-[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-(5-fluoro-2-methoxyphenyl)propan-1-one has a molecular weight of 474.51 g/mol, XLogP of 5.51, 7 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-(5-fluoro-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 159917883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).