4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide

C26H27N5O4S — CID 58072799

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide (PubChem CID 58072799) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
• PubChem CID: 58072799
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
• SMILES: CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C26H27N5O4S/c1-4-22-20(8-5-17-6-10-24(27)28-14-17)25(30-16-29-22)18-7-9-21(23(13-18)35-3)26(32)31(2)19-11-12-36(33,34)15-19/h6-7,9-10,13-14,16,19H,4,11-12,15H2,1-3H3,(H2,27,28)
• InChIKey: VCYPTOPZAZRHPX-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 128.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.35
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]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide?

The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide (CID 58072799) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)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]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide?

The InChIKey is VCYPTOPZAZRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-4-22-20(8-5-17-6-10-24(27)28-14-17)25(30-16-29-22)18-7-9-21(23(13-18)35-3)26(32)31(2)19-11-12-36(33,34)15-19/h6-7,9-10,13-14,16,19H,4,11-12,15H2,1-3H3,(H2,27,28).

What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide?

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide has a molecular weight of 505.60 g/mol, XLogP of 2.35, 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]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 58072799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).