(2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C25H17FN6O3S — CID 146468876

About (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

(2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 146468876) has the molecular formula C25H17FN6O3S and a molecular weight of 500.52 g/mol. Its IUPAC name is (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 146468876
• Molecular Formula: C25H17FN6O3S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.11
• IUPAC Name: (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Nc1ncc(C#Cc2ccc3c(c2)C(=O)N([C@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)cn1
• InChI: InChI=1S/C25H17FN6O3S/c26-17-5-6-20(33)19(10-17)21(22(34)31-25-28-7-8-36-25)32-13-16-4-3-14(9-18(16)23(32)35)1-2-15-11-29-24(27)30-12-15/h3-12,21,33H,13H2,(H2,27,29,30)(H,28,31,34)/t21-/m0/s1
• InChIKey: HAKQESHPCWDKNI-NRFANRHFSA-N
• XLogP: 3.10
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 146468876) is (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is Nc1ncc(C#Cc2ccc3c(c2)C(=O)N([C@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)cn1.

What is the InChIKey of (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is HAKQESHPCWDKNI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H17FN6O3S/c26-17-5-6-20(33)19(10-17)21(22(34)31-25-28-7-8-36-25)32-13-16-4-3-14(9-18(16)23(32)35)1-2-15-11-29-24(27)30-12-15/h3-12,21,33H,13H2,(H2,27,29,30)(H,28,31,34)/t21-/m0/s1.

What are the key properties of (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

(2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 500.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 146468876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).