tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

C26H26N4O2 — CID 58662403

IUPACtert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(-c3ccccc3)nc3cc(C4CC4)nn23)cc1
InChIInChI=1S/C26H26N4O2/c1-26(2,3)32-25(31)19-11-13-20(14-12-19)27-23-15-21(17-7-5-4-6-8-17)28-24-16-22(18-9-10-18)29-30(23)24/h4-8,11-16,18,27H,9-10H2,1-3H3
InChIKeyXZIYOXRAUDQOOZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.97
Rot. Bonds5

About tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (PubChem CID 58662403) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
PubChem CID58662403
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(-c3ccccc3)nc3cc(C4CC4)nn23)cc1
InChIInChI=1S/C26H26N4O2/c1-26(2,3)32-25(31)19-11-13-20(14-12-19)27-23-15-21(17-7-5-4-6-8-17)28-24-16-22(18-9-10-18)29-30(23)24/h4-8,11-16,18,27H,9-10H2,1-3H3
InChIKeyXZIYOXRAUDQOOZ-UHFFFAOYSA-N
XLogP5.97
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (CID 58662403) is tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2cc(-c3ccccc3)nc3cc(C4CC4)nn23)cc1.
What is the InChIKey of tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The InChIKey is XZIYOXRAUDQOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-26(2,3)32-25(31)19-11-13-20(14-12-19)27-23-15-21(17-7-5-4-6-8-17)28-24-16-22(18-9-10-18)29-30(23)24/h4-8,11-16,18,27H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate has a molecular weight of 426.52 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 58662403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).