5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

C22H22FN7O3 — CID 139409359

IUPAC5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)c(F)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C22H22FN7O3/c1-11-14(9-30(3)28-11)15-8-25-21(24)20(26-15)16-10-29(2)22(31)19(27-16)13-6-12(32-4)7-17(33-5)18(13)23/h6-10H,1-5H3,(H2,24,25)
InChIKeyPOMBOKPAFHHDLE-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.35
Rot. Bonds5

About 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 139409359) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
PubChem CID139409359
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)c(F)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C22H22FN7O3/c1-11-14(9-30(3)28-11)15-8-25-21(24)20(26-15)16-10-29(2)22(31)19(27-16)13-6-12(32-4)7-17(33-5)18(13)23/h6-10H,1-5H3,(H2,24,25)
InChIKeyPOMBOKPAFHHDLE-UHFFFAOYSA-N
XLogP2.35
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 139409359) is 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)c(F)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is POMBOKPAFHHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-11-14(9-30(3)28-11)15-8-25-21(24)20(26-15)16-10-29(2)22(31)19(27-16)13-6-12(32-4)7-17(33-5)18(13)23/h6-10H,1-5H3,(H2,24,25).
What are the key properties of 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 451.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 139409359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).