5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

C44H42ClFN14O6 — CID 139409442

About 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 139409442) has the molecular formula C44H42ClFN14O6 and a molecular weight of 917.36 g/mol. Its IUPAC name is 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

• Compound Name: 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
• PubChem CID: 139409442
• Molecular Formula: C44H42ClFN14O6
• Molecular Weight: 917.36 g/mol
• Exact Mass: 916.31
• IUPAC Name: 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
• SMILES: COc1cc(OC)c(F)c(-c2nc(-c3nc(-c4cn(CCOc5cc(OC)cc(-c6nc(-c7nc(-c8cn(C)nc8C)cnc7N)cn(C)c6=O)c5Cl)nc4C)cnc3N)cn(C)c2=O)c1
• InChI: InChI=1S/C44H42ClFN14O6/c1-21-27(17-59(5)55-21)29-15-49-41(47)39(51-29)31-19-57(3)43(61)37(53-31)25-11-23(63-6)13-33(35(25)45)66-10-9-60-18-28(22(2)56-60)30-16-50-42(48)40(52-30)32-20-58(4)44(62)38(54-32)26-12-24(64-7)14-34(65-8)36(26)46/h11-20H,9-10H2,1-8H3,(H2,47,49)(H2,48,50)
• InChIKey: HEOOSTHBXJWUPP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 245.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.36
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The IUPAC name of 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 139409442) is 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-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-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The canonical SMILES for 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)c(F)c(-c2nc(-c3nc(-c4cn(CCOc5cc(OC)cc(-c6nc(-c7nc(-c8cn(C)nc8C)cnc7N)cn(C)c6=O)c5Cl)nc4C)cnc3N)cn(C)c2=O)c1.

What is the InChIKey of 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The InChIKey is HEOOSTHBXJWUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClFN14O6/c1-21-27(17-59(5)55-21)29-15-49-41(47)39(51-29)31-19-57(3)43(61)37(53-31)25-11-23(63-6)13-33(35(25)45)66-10-9-60-18-28(22(2)56-60)30-16-50-42(48)40(52-30)32-20-58(4)44(62)38(54-32)26-12-24(64-7)14-34(65-8)36(26)46/h11-20H,9-10H2,1-8H3,(H2,47,49)(H2,48,50).

What are the key properties of 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 917.36 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-6-[1-[2-[3-[6-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(2-fluoro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 139409442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).