[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone

C28H31ClN6O — CID 53353761

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone (PubChem CID 53353761) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone
• PubChem CID: 53353761
• Molecular Formula: C28H31ClN6O
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.22
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone
• SMILES: CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1
• InChI: InChI=1S/C28H31ClN6O/c1-3-5-12-34-13-15-35(16-14-34)28(36)22-10-8-21(17-24(22)29)27-23(25(4-2)32-19-33-27)9-6-20-7-11-26(30)31-18-20/h7-8,10-11,17-19H,3-5,12-16H2,1-2H3,(H2,30,31)
• InChIKey: SOKZAWDIWZGGPU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-butylpiperazin-1-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone (CID 53353761) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone is CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1.

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

The InChIKey is SOKZAWDIWZGGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-3-5-12-34-13-15-35(16-14-34)28(36)22-10-8-21(17-24(22)29)27-23(25(4-2)32-19-33-27)9-6-20-7-11-26(30)31-18-20/h7-8,10-11,17-19H,3-5,12-16H2,1-2H3,(H2,30,31).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone has a molecular weight of 503.05 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 53353761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).