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

C51H53ClN14O7 — CID 155394923

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

5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 155394923) has the molecular formula C51H53ClN14O7 and a molecular weight of 1009.53 g/mol. Its IUPAC name is 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

• Compound Name: 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
• PubChem CID: 155394923
• Molecular Formula: C51H53ClN14O7
• Molecular Weight: 1009.53 g/mol
• Exact Mass: 1008.39
• IUPAC Name: 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
• SMILES: COc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CCOCOc5cc(OC)cc(-c6nc(-c7nc(-c8ccc(C9CCN(C)CC9)nc8)cnc7N)cn(C)c6=O)c5Cl)nc4C)cnc3N)cn(C)c2=O)c1
• InChI: InChI=1S/C51H53ClN14O7/c1-28-36(39-23-57-49(54)47(59-39)40-25-64(3)50(67)44(60-40)31-16-32(69-5)18-33(17-31)70-6)24-66(62-28)14-15-72-27-73-42-20-34(71-7)19-35(43(42)52)45-51(68)65(4)26-41(61-45)46-48(53)56-22-38(58-46)30-8-9-37(55-21-30)29-10-12-63(2)13-11-29/h8-9,16-26,29H,10-15,27H2,1-7H3,(H2,53,56)(H2,54,57)
• InChIKey: GZCHECNMXSQUEE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 253.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 155394923) is 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-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-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The canonical SMILES for 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CCOCOc5cc(OC)cc(-c6nc(-c7nc(-c8ccc(C9CCN(C)CC9)nc8)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-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?

The InChIKey is GZCHECNMXSQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53ClN14O7/c1-28-36(39-23-57-49(54)47(59-39)40-25-64(3)50(67)44(60-40)31-16-32(69-5)18-33(17-31)70-6)24-66(62-28)14-15-72-27-73-42-20-34(71-7)19-35(43(42)52)45-51(68)65(4)26-41(61-45)46-48(53)56-22-38(58-46)30-8-9-37(55-21-30)29-10-12-63(2)13-11-29/h8-9,16-26,29H,10-15,27H2,1-7H3,(H2,53,56)(H2,54,57).

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

5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 1009.53 g/mol, XLogP of 6.06, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-6-[1-[2-[[3-[6-[3-amino-6-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrazin-2-yl]-4-methyl-3-oxopyrazin-2-yl]-2-chloro-5-methoxyphenoxy]methoxy]ethyl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 155394923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).