4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide

C23H19ClN6O3S — CID 176908386

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176908386) has the molecular formula C23H19ClN6O3S and a molecular weight of 494.96 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176908386
• Molecular Formula: C23H19ClN6O3S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2ncc(C#CC(C)(C)O)nc2s1
• InChI: InChI=1S/C23H19ClN6O3S/c1-12-7-14(15-8-18(24)26-11-17(15)33-4)16(10-25-12)20(31)30-22-29-19-21(34-22)28-13(9-27-19)5-6-23(2,3)32/h7-11,32H,1-4H3,(H,27,29,30,31)
• InChIKey: HHDHZOQDTGRCCV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 123.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide (CID 176908386) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2ncc(C#CC(C)(C)O)nc2s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is HHDHZOQDTGRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3S/c1-12-7-14(15-8-18(24)26-11-17(15)33-4)16(10-25-12)20(31)30-22-29-19-21(34-22)28-13(9-27-19)5-6-23(2,3)32/h7-11,32H,1-4H3,(H,27,29,30,31).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(3-hydroxy-3-methylbut-1-ynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176908386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).