2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide

C26H20N6O3S — CID 137352902

About 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137352902) has the molecular formula C26H20N6O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 137352902
• Molecular Formula: C26H20N6O3S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1cccnc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O
• InChI: InChI=1S/C26H20N6O3S/c1-35-20-3-2-10-28-22(20)23(24(33)31-26-29-11-12-36-26)32-15-18-8-6-16(13-19(18)25(32)34)4-5-17-7-9-21(27)30-14-17/h2-3,6-14,23H,15H2,1H3,(H2,27,30)(H,29,31,33)
• InChIKey: HZAFKWSYJJBNFM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
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 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide (CID 137352902) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide is COc1cccnc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O.

What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is HZAFKWSYJJBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3S/c1-35-20-3-2-10-28-22(20)23(24(33)31-26-29-11-12-36-26)32-15-18-8-6-16(13-19(18)25(32)34)4-5-17-7-9-21(27)30-14-17/h2-3,6-14,23H,15H2,1H3,(H2,27,30)(H,29,31,33).

What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 496.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137352902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).