4-[4-[2-[(1-methylpyrazol-4-yl)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

C21H21N9OS — CID 176901850

About 4-[4-[2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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 176901850) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[4-[2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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: 176901850
• Molecular Formula: C21H21N9OS
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.16
• IUPAC Name: 4-[4-[2-[(1-methylpyrazol-4-yl)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: Cn1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cn1
• InChI: InChI=1S/C21H21N9OS/c1-21(31,19-22-8-11-32-19)6-4-15-12-18-29(9-3-10-30(18)27-15)17-5-7-23-20(26-17)25-16-13-24-28(2)14-16/h5,7-8,11-14,31H,3,9-10H2,1-2H3,(H,23,25,26)
• InChIKey: QGPMYVRSBHFWLF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	2.41
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-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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 176901850) is 4-[4-[2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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 Cn1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cn1.

What is the InChIKey of 4-[4-[2-[(1-methylpyrazol-4-yl)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 QGPMYVRSBHFWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9OS/c1-21(31,19-22-8-11-32-19)6-4-15-12-18-29(9-3-10-30(18)27-15)17-5-7-23-20(26-17)25-16-13-24-28(2)14-16/h5,7-8,11-14,31H,3,9-10H2,1-2H3,(H,23,25,26).

What are the key properties of 4-[4-[2-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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 447.53 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(1-methylpyrazol-4-yl)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 176901850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).