4-[4-[2-[(5-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 177376513

IUPAC4-[4-[2-[(5-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
SMILESCOc1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc1
InChIInChI=1S/C23H22N8O2S/c1-23(32,21-24-10-13-34-21)8-6-16-14-20-30(11-3-12-31(20)29-16)19-7-9-25-22(28-19)27-18-5-4-17(33-2)15-26-18/h4-5,7,9-10,13-15,32H,3,11-12H2,1-2H3,(H,25,26,27,28)
InChIKeyQDOJFNDVBHRMMJ-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.08
Rot. Bonds5

About 4-[4-[2-[(5-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-[(5-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 177376513) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[4-[2-[(5-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 Name4-[4-[2-[(5-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 CID177376513
Molecular FormulaC23H22N8O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name4-[4-[2-[(5-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
SMILESCOc1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc1
InChIInChI=1S/C23H22N8O2S/c1-23(32,21-24-10-13-34-21)8-6-16-14-20-30(11-3-12-31(20)29-16)19-7-9-25-22(28-19)27-18-5-4-17(33-2)15-26-18/h4-5,7,9-10,13-15,32H,3,11-12H2,1-2H3,(H,25,26,27,28)
InChIKeyQDOJFNDVBHRMMJ-UHFFFAOYSA-N
XLogP3.08
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[(5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-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-[(5-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 177376513) is 4-[4-[2-[(5-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-[(5-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-[(5-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 COc1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc1.
What is the InChIKey of 4-[4-[2-[(5-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 QDOJFNDVBHRMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-23(32,21-24-10-13-34-21)8-6-16-14-20-30(11-3-12-31(20)29-16)19-7-9-25-22(28-19)27-18-5-4-17(33-2)15-26-18/h4-5,7,9-10,13-15,32H,3,11-12H2,1-2H3,(H,25,26,27,28).
What are the key properties of 4-[4-[2-[(5-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-[(5-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-[(5-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 177376513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).