4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine

C21H26N8O2 — CID 156562778

About 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine

4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine (PubChem CID 156562778) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine.

Molecular Properties

• Compound Name: 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine
• PubChem CID: 156562778
• Molecular Formula: C21H26N8O2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.22
• IUPAC Name: 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine
• SMILES: CCOc1nc(-c2cnn(N)c2)cnc1N1CC2CC(C1)N2Cc1ccc(OC)nc1
• InChI: InChI=1S/C21H26N8O2/c1-3-31-21-20(24-9-18(26-21)15-8-25-29(22)11-15)27-12-16-6-17(13-27)28(16)10-14-4-5-19(30-2)23-7-14/h4-5,7-9,11,16-17H,3,6,10,12-13,22H2,1-2H3
• InChIKey: LKXNFXCEXQZXBT-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?

The IUPAC name of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine (CID 156562778) is 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine.

What is the SMILES notation for 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?

The canonical SMILES for 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine is CCOc1nc(-c2cnn(N)c2)cnc1N1CC2CC(C1)N2Cc1ccc(OC)nc1.

What is the InChIKey of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?

The InChIKey is LKXNFXCEXQZXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-3-31-21-20(24-9-18(26-21)15-8-25-29(22)11-15)27-12-16-6-17(13-27)28(16)10-14-4-5-19(30-2)23-7-14/h4-5,7-9,11,16-17H,3,6,10,12-13,22H2,1-2H3.

What are the key properties of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?

4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine has a molecular weight of 422.49 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine is sourced from PubChem (CID 156562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).