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

C28H31ClN6O2 — CID 53353564

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone (PubChem CID 53353564) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone
• PubChem CID: 53353564
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H31ClN6O2/c1-4-25-23(8-5-20-6-10-26(30)31-16-20)27(33-18-32-25)21-7-9-22(24(29)15-21)28(36)35-13-11-34(12-14-35)19(2)17-37-3/h6-7,9-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H2,30,31)
• InChIKey: QHTLNGNWJJKUEG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxypropan-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone (CID 53353564) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)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-methoxypropan-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)COC)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-methoxypropan-2-yl)piperazin-1-yl]methanone?

The InChIKey is QHTLNGNWJJKUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-4-25-23(8-5-20-6-10-26(30)31-16-20)27(33-18-32-25)21-7-9-22(24(29)15-21)28(36)35-13-11-34(12-14-35)19(2)17-37-3/h6-7,9-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H2,30,31).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methoxypropan-2-yl)piperazin-1-yl]methanone has a molecular weight of 519.05 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxypropan-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).