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

C25H16ClN7O3S2 — CID 176908351

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

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide (PubChem CID 176908351) has the molecular formula C25H16ClN7O3S2 and a molecular weight of 562.04 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide
• PubChem CID: 176908351
• Molecular Formula: C25H16ClN7O3S2
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.04
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(Oc2nccs2)ncc1C(=O)Nc1nc2ncc(C#CC3CC3)nc2s1
• InChI: InChI=1S/C25H16ClN7O3S2/c1-35-18-12-28-19(26)8-16(18)15-9-20(36-25-27-6-7-37-25)29-11-17(15)22(34)33-24-32-21-23(38-24)31-14(10-30-21)5-4-13-2-3-13/h6-13H,2-3H2,1H3,(H,30,32,33,34)
• InChIKey: JQZKWXPBHUUECV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 124.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide (CID 176908351) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(Oc2nccs2)ncc1C(=O)Nc1nc2ncc(C#CC3CC3)nc2s1.

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

The InChIKey is JQZKWXPBHUUECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN7O3S2/c1-35-18-12-28-19(26)8-16(18)15-9-20(36-25-27-6-7-37-25)29-11-17(15)22(34)33-24-32-21-23(38-24)31-14(10-30-21)5-4-13-2-3-13/h6-13H,2-3H2,1H3,(H,30,32,33,34).

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

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide has a molecular weight of 562.04 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-(1,3-thiazol-2-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 176908351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).