5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine

C23H27N9O2 — CID 56953053

About 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56953053) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 56953053
• Molecular Formula: C23H27N9O2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.23
• IUPAC Name: 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: COCCNc1cnc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)nc3)C(C)C)no2)cn1
• InChI: InChI=1S/C23H27N9O2/c1-14(2)23(3,16-5-6-17(26-11-16)15-9-29-22(24)30-10-15)21-31-20(34-32-21)18-12-28-19(13-27-18)25-7-8-33-4/h5-6,9-14H,7-8H2,1-4H3,(H,25,28)(H2,24,29,30)
• InChIKey: RVCNPONQMKMQLX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 150.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine (CID 56953053) is 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine is COCCNc1cnc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)nc3)C(C)C)no2)cn1.

What is the InChIKey of 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is RVCNPONQMKMQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-14(2)23(3,16-5-6-17(26-11-16)15-9-29-22(24)30-10-15)21-31-20(34-32-21)18-12-28-19(13-27-18)25-7-8-33-4/h5-6,9-14H,7-8H2,1-4H3,(H,25,28)(H2,24,29,30).

What are the key properties of 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 461.53 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56953053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).