[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C30H34N6O3 — CID 58072570

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 58072570) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 58072570
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-12-10-23(11-13-36)35-14-16-39-17-15-35/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32)
• InChIKey: BAVZYDJZUOOMCG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 58072570) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is BAVZYDJZUOOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-12-10-23(11-13-36)35-14-16-39-17-15-35/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 526.64 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58072570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).