5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H25ClN6 — CID 4893393

IUPAC5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H25ClN6/c1-22(2,3)19-13-20(25-9-4-11-28-12-10-24-15-28)29-21(27-19)18(14-26-29)16-5-7-17(23)8-6-16/h5-8,10,12-15,25H,4,9,11H2,1-3H3
InChIKeyCDGMJSSKRJFZOY-UHFFFAOYSA-N
MW408.94 g/mol
LogP5.05
Rot. Bonds6

About 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 4893393) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID4893393
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H25ClN6/c1-22(2,3)19-13-20(25-9-4-11-28-12-10-24-15-28)29-21(27-19)18(14-26-29)16-5-7-17(23)8-6-16/h5-8,10,12-15,25H,4,9,11H2,1-3H3
InChIKeyCDGMJSSKRJFZOY-UHFFFAOYSA-N
XLogP5.05
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.94
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 4893393) is 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CDGMJSSKRJFZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-22(2,3)19-13-20(25-9-4-11-28-12-10-24-15-28)29-21(27-19)18(14-26-29)16-5-7-17(23)8-6-16/h5-8,10,12-15,25H,4,9,11H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 408.94 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 4893393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).