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

C31H36N6O2 — CID 58072642

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 58072642) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 58072642
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C31H36N6O2/c1-4-27-25(8-5-22-6-10-29(32)33-18-22)30(35-20-34-27)23-7-9-26(28(17-23)39-3)31(38)37-16-13-24(19-37)36-14-11-21(2)12-15-36/h6-7,9-10,17-18,20-21,24H,4,11-16,19H2,1-3H3,(H2,32,33)
• InChIKey: XNZHUSPWUDZFEF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.04
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-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone (CID 58072642) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)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]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone?

The InChIKey is XNZHUSPWUDZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-4-27-25(8-5-22-6-10-29(32)33-18-22)30(35-20-34-27)23-7-9-26(28(17-23)39-3)31(38)37-16-13-24(19-37)36-14-11-21(2)12-15-36/h6-7,9-10,17-18,20-21,24H,4,11-16,19H2,1-3H3,(H2,32,33).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 524.67 g/mol, XLogP of 4.04, 5 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-methoxyphenyl]-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).