ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C21H18BrN5O2 — CID 21067287

IUPACethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C21H18BrN5O2/c1-2-29-21(28)16-8-4-3-7-15(16)18-10-19(24-12-14-6-5-9-23-11-14)27-20(26-18)17(22)13-25-27/h3-11,13,24H,2,12H2,1H3
InChIKeyKDPJHMJVNZAZSR-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 21067287) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID21067287
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC Nameethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C21H18BrN5O2/c1-2-29-21(28)16-8-4-3-7-15(16)18-10-19(24-12-14-6-5-9-23-11-14)27-20(26-18)17(22)13-25-27/h3-11,13,24H,2,12H2,1H3
InChIKeyKDPJHMJVNZAZSR-UHFFFAOYSA-N
XLogP4.34
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 21067287) is ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is CCOC(=O)c1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is KDPJHMJVNZAZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-2-29-21(28)16-8-4-3-7-15(16)18-10-19(24-12-14-6-5-9-23-11-14)27-20(26-18)17(22)13-25-27/h3-11,13,24H,2,12H2,1H3.
What are the key properties of ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 452.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 21067287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).