N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide

C26H21N9O2S — CID 177237831

About N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide

N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide (PubChem CID 177237831) has the molecular formula C26H21N9O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide
• PubChem CID: 177237831
• Molecular Formula: C26H21N9O2S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.15
• IUPAC Name: N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide
• SMILES: COc1cnc(C)cc1-c1cc(-c2nnn(C)n2)ccc1C(=O)Nc1nc2ncc(C#CC3CC3)nc2s1
• InChI: InChI=1S/C26H21N9O2S/c1-14-10-20(21(37-3)13-27-14)19-11-16(22-32-34-35(2)33-22)7-9-18(19)24(36)31-26-30-23-25(38-26)29-17(12-28-23)8-6-15-4-5-15/h7,9-13,15H,4-5H2,1-3H3,(H,28,30,31,36)
• InChIKey: HQEOSEVYSZENCN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide?

The IUPAC name of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide (CID 177237831) is N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide.

What is the SMILES notation for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide?

The canonical SMILES for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide is COc1cnc(C)cc1-c1cc(-c2nnn(C)n2)ccc1C(=O)Nc1nc2ncc(C#CC3CC3)nc2s1.

What is the InChIKey of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide?

The InChIKey is HQEOSEVYSZENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9O2S/c1-14-10-20(21(37-3)13-27-14)19-11-16(22-32-34-35(2)33-22)7-9-18(19)24(36)31-26-30-23-25(38-26)29-17(12-28-23)8-6-15-4-5-15/h7,9-13,15H,4-5H2,1-3H3,(H,28,30,31,36).

What are the key properties of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide?

N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide has a molecular weight of 523.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)-4-(2-methyltetrazol-5-yl)benzamide is sourced from PubChem (CID 177237831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).