[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone

C27H25ClN8O2 — CID 58072843

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 58072843) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 58072843
• Molecular Formula: C27H25ClN8O2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.18
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H25ClN8O2/c1-2-23-21(6-3-18-4-8-24(29)30-14-18)26(32-16-31-23)19-5-7-20(22(28)13-19)27(37)36-11-9-35(10-12-36)15-25-33-17-38-34-25/h4-5,7-8,13-14,16-17H,2,9-12,15H2,1H3,(H2,29,30)
• InChIKey: NDNACJXZRUEIIA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 127.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone (CID 58072843) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is NDNACJXZRUEIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c1-2-23-21(6-3-18-4-8-24(29)30-14-18)26(32-16-31-23)19-5-7-20(22(28)13-19)27(37)36-11-9-35(10-12-36)15-25-33-17-38-34-25/h4-5,7-8,13-14,16-17H,2,9-12,15H2,1H3,(H2,29,30).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 529.00 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).