4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C23H22N8O2S — CID 176901843

About 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 176901843) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
• PubChem CID: 176901843
• Molecular Formula: C23H22N8O2S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.16
• IUPAC Name: 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
• SMILES: COc1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
• InChI: InChI=1S/C23H22N8O2S/c1-23(32,21-25-10-13-34-21)7-4-16-14-20-30(11-3-12-31(20)29-16)19-6-9-26-22(28-19)27-18-15-17(33-2)5-8-24-18/h5-6,8-10,13-15,32H,3,11-12H2,1-2H3,(H,24,26,27,28)
• InChIKey: UUWJZAUXJZLZKF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
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 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?

The IUPAC name of 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 176901843) is 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

What is the SMILES notation for 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?

The canonical SMILES for 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is COc1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1.

What is the InChIKey of 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?

The InChIKey is UUWJZAUXJZLZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-23(32,21-25-10-13-34-21)7-4-16-14-20-30(11-3-12-31(20)29-16)19-6-9-26-22(28-19)27-18-15-17(33-2)5-8-24-18/h5-6,8-10,13-15,32H,3,11-12H2,1-2H3,(H,24,26,27,28).

What are the key properties of 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?

4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 474.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 176901843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).