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

C23H16Cl2N6O2S — CID 176908361

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

N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide (PubChem CID 176908361) has the molecular formula C23H16Cl2N6O2S and a molecular weight of 511.39 g/mol. Its IUPAC name is N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide
• PubChem CID: 176908361
• Molecular Formula: C23H16Cl2N6O2S
• Molecular Weight: 511.39 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2nc(Cl)c(C#CC3CC3)nc2s1
• InChI: InChI=1S/C23H16Cl2N6O2S/c1-11-7-13(14-8-18(24)27-10-17(14)33-2)15(9-26-11)21(32)31-23-30-20-22(34-23)28-16(19(25)29-20)6-5-12-3-4-12/h7-10,12H,3-4H2,1-2H3,(H,29,30,31,32)
• InChIKey: WFHIQTJJLBSSBB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 102.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide (CID 176908361) is N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2nc(Cl)c(C#CC3CC3)nc2s1.

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

The InChIKey is WFHIQTJJLBSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N6O2S/c1-11-7-13(14-8-18(24)27-10-17(14)33-2)15(9-26-11)21(32)31-23-30-20-22(34-23)28-16(19(25)29-20)6-5-12-3-4-12/h7-10,12H,3-4H2,1-2H3,(H,29,30,31,32).

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

N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide has a molecular weight of 511.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176908361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).