4-[4-[2-[[4-(dimethylamino)-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

C24H25N9OS — CID 176901860

IUPAC4-[4-[2-[[4-(dimethylamino)-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
SMILESCN(C)c1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIInChI=1S/C24H25N9OS/c1-24(34,22-26-11-14-35-22)8-5-17-15-21-32(12-4-13-33(21)30-17)20-7-10-27-23(29-20)28-19-16-18(31(2)3)6-9-25-19/h6-7,9-11,14-16,34H,4,12-13H2,1-3H3,(H,25,27,28,29)
InChIKeyTXIUHNCZSYQYLG-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.14
Rot. Bonds5

About 4-[4-[2-[[4-(dimethylamino)-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-(dimethylamino)-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 176901860) has the molecular formula C24H25N9OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[4-[2-[[4-(dimethylamino)-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-[[4-(dimethylamino)-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 CID176901860
Molecular FormulaC24H25N9OS
Molecular Weight487.59 g/mol
Exact Mass487.19
IUPAC Name4-[4-[2-[[4-(dimethylamino)-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
SMILESCN(C)c1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIInChI=1S/C24H25N9OS/c1-24(34,22-26-11-14-35-22)8-5-17-15-21-32(12-4-13-33(21)30-17)20-7-10-27-23(29-20)28-19-16-18(31(2)3)6-9-25-19/h6-7,9-11,14-16,34H,4,12-13H2,1-3H3,(H,25,27,28,29)
InChIKeyTXIUHNCZSYQYLG-UHFFFAOYSA-N
XLogP3.14
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[4-(dimethylamino)-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-[[4-(dimethylamino)-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-(dimethylamino)-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 176901860) is 4-[4-[2-[[4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 CN(C)c1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1.
What is the InChIKey of 4-[4-[2-[[4-(dimethylamino)-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 TXIUHNCZSYQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9OS/c1-24(34,22-26-11-14-35-22)8-5-17-15-21-32(12-4-13-33(21)30-17)20-7-10-27-23(29-20)28-19-16-18(31(2)3)6-9-25-19/h6-7,9-11,14-16,34H,4,12-13H2,1-3H3,(H,25,27,28,29).
What are the key properties of 4-[4-[2-[[4-(dimethylamino)-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-(dimethylamino)-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 487.59 g/mol, XLogP of 3.14, 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-(dimethylamino)-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 176901860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).