N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

C26H27N9O5 — CID 118969968

About N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 118969968) has the molecular formula C26H27N9O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
• PubChem CID: 118969968
• Molecular Formula: C26H27N9O5
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
• SMILES: COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C26H27N9O5/c1-32-24-23(25(38)35(26(32)39)11-18(36)13-40-2)34(14-29-24)12-22(37)31-20-8-27-7-19(30-20)15-3-4-21(28-6-15)33-9-16-5-17(16)10-33/h3-4,6-8,14,16-17H,5,9-13H2,1-2H3,(H,30,31,37)
• InChIKey: ATRBKZOFTAWTHA-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

The IUPAC name of N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (CID 118969968) is N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

What is the SMILES notation for N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

The canonical SMILES for N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.

What is the InChIKey of N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

The InChIKey is ATRBKZOFTAWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O5/c1-32-24-23(25(38)35(26(32)39)11-18(36)13-40-2)34(14-29-24)12-22(37)31-20-8-27-7-19(30-20)15-3-4-21(28-6-15)33-9-16-5-17(16)10-33/h3-4,6-8,14,16-17H,5,9-13H2,1-2H3,(H,30,31,37).

What are the key properties of N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?

N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 545.56 g/mol, XLogP of 0.06, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 118969968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).