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

C23H19F3N8OS — CID 176901857

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

2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol (PubChem CID 176901857) has the molecular formula C23H19F3N8OS and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol
• PubChem CID: 176901857
• Molecular Formula: C23H19F3N8OS
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(C(F)(F)F)n2)n1)c1nccs1
• InChI: InChI=1S/C23H19F3N8OS/c1-22(35,20-27-10-13-36-20)8-6-15-14-19-33(11-3-12-34(19)32-15)18-7-9-28-21(31-18)30-17-5-2-4-16(29-17)23(24,25)26/h2,4-5,7,9-10,13-14,35H,3,11-12H2,1H3,(H,28,29,30,31)
• InChIKey: QYFRBELGNOAAFW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol (CID 176901857) is 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol.

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

The canonical SMILES for 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol is CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(C(F)(F)F)n2)n1)c1nccs1.

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

The InChIKey is QYFRBELGNOAAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8OS/c1-22(35,20-27-10-13-36-20)8-6-15-14-19-33(11-3-12-34(19)32-15)18-7-9-28-21(31-18)30-17-5-2-4-16(29-17)23(24,25)26/h2,4-5,7,9-10,13-14,35H,3,11-12H2,1H3,(H,28,29,30,31).

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

2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol has a molecular weight of 512.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-thiazol-2-yl)-4-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 176901857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).