5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

C56H66N16O7 — CID 139409480

IUPAC5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)cc(-c2nc(-c3nc(-c4cn(C5CCN(CCOCCOc6cc(OC)cc(-c7nc(-c8nc(-c9cnn(C%10CCN(C)CC%10)c9C)cnc8N)cn(C)c7=O)c6)CC5)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C56H66N16O7/c1-33-44(46-29-60-54(58)52(63-46)48-32-68(4)55(73)49(64-48)35-21-39(75-6)25-40(22-35)76-7)30-71(66-33)37-11-15-70(16-12-37)17-18-78-19-20-79-42-24-36(23-41(26-42)77-8)50-56(74)69(5)31-47(65-50)51-53(57)59-28-45(62-51)43-27-61-72(34(43)2)38-9-13-67(3)14-10-38/h21-32,37-38H,9-20H2,1-8H3,(H2,57,59)(H2,58,60)
InChIKeyHFGODQIYAICLOP-UHFFFAOYSA-N
MW1075.25 g/mol
LogP5.66
Rot. Bonds18

About 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 139409480) has the molecular formula C56H66N16O7 and a molecular weight of 1075.25 g/mol. Its IUPAC name is 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
PubChem CID139409480
Molecular FormulaC56H66N16O7
Molecular Weight1075.25 g/mol
Exact Mass1074.53
IUPAC Name5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)cc(-c2nc(-c3nc(-c4cn(C5CCN(CCOCCOc6cc(OC)cc(-c7nc(-c8nc(-c9cnn(C%10CCN(C)CC%10)c9C)cnc8N)cn(C)c7=O)c6)CC5)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C56H66N16O7/c1-33-44(46-29-60-54(58)52(63-46)48-32-68(4)55(73)49(64-48)35-21-39(75-6)25-40(22-35)76-7)30-71(66-33)37-11-15-70(16-12-37)17-18-78-19-20-79-42-24-36(23-41(26-42)77-8)50-56(74)69(5)31-47(65-50)51-53(57)59-28-45(62-51)43-27-61-72(34(43)2)38-9-13-67(3)14-10-38/h21-32,37-38H,9-20H2,1-8H3,(H2,57,59)(H2,58,60)
InChIKeyHFGODQIYAICLOP-UHFFFAOYSA-N
XLogP5.66
TPSA261.65 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.25
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 139409480) is 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)cc(-c2nc(-c3nc(-c4cn(C5CCN(CCOCCOc6cc(OC)cc(-c7nc(-c8nc(-c9cnn(C%10CCN(C)CC%10)c9C)cnc8N)cn(C)c7=O)c6)CC5)nc4C)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is HFGODQIYAICLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N16O7/c1-33-44(46-29-60-54(58)52(63-46)48-32-68(4)55(73)49(64-48)35-21-39(75-6)25-40(22-35)76-7)30-71(66-33)37-11-15-70(16-12-37)17-18-78-19-20-79-42-24-36(23-41(26-42)77-8)50-56(74)69(5)31-47(65-50)51-53(57)59-28-45(62-51)43-27-61-72(34(43)2)38-9-13-67(3)14-10-38/h21-32,37-38H,9-20H2,1-8H3,(H2,57,59)(H2,58,60).
What are the key properties of 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 1075.25 g/mol, XLogP of 5.66, 18 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-[1-[1-[2-[2-[3-[6-[3-amino-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-5-methoxyphenoxy]ethoxy]ethyl]piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 139409480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).