1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C24H28N6O — CID 58207195

IUPAC1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(NCCCn3ccnc3)n3nccc3n2)cc1
InChIInChI=1S/C24H28N6O/c1-24(2,3)19-7-5-18(6-8-19)21(31)15-20-16-23(30-22(28-20)9-11-27-30)26-10-4-13-29-14-12-25-17-29/h5-9,11-12,14,16-17,26H,4,10,13,15H2,1-3H3
InChIKeyXCGNKVYOMTVJPB-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.15
Rot. Bonds8

About 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207195) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207195
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(NCCCn3ccnc3)n3nccc3n2)cc1
InChIInChI=1S/C24H28N6O/c1-24(2,3)19-7-5-18(6-8-19)21(31)15-20-16-23(30-22(28-20)9-11-27-30)26-10-4-13-29-14-12-25-17-29/h5-9,11-12,14,16-17,26H,4,10,13,15H2,1-3H3
InChIKeyXCGNKVYOMTVJPB-UHFFFAOYSA-N
XLogP4.15
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-2-[7-[2-(4-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58206892
2-[7-(benzylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(4-tert-butylphenyl)ethanone
CID 58206993
1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207211
1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207087
2-[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58207084
1-(4-tert-butylphenyl)-2-[7-[methyl(2-methylsulfonylethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58206986
N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 141086103
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53352599
5-(3-imidazol-1-ylpropylamino)pyridine-3-carboxylic acid
CID 82535210
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207195) is 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(C)c1ccc(C(=O)Cc2cc(NCCCn3ccnc3)n3nccc3n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is XCGNKVYOMTVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-24(2,3)19-7-5-18(6-8-19)21(31)15-20-16-23(30-22(28-20)9-11-27-30)26-10-4-13-29-14-12-25-17-29/h5-9,11-12,14,16-17,26H,4,10,13,15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).