methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate

C21H16BrFN4O2 — CID 21067320

IUPACmethyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H16BrFN4O2/c1-29-21(28)14-8-6-13(7-9-14)11-24-19-10-18(15-4-2-3-5-17(15)23)26-20-16(22)12-25-27(19)20/h2-10,12,24H,11H2,1H3
InChIKeyBRQDXWBSKOMZDP-UHFFFAOYSA-N
MW455.29 g/mol
LogP4.70
Rot. Bonds5

About methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate

methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate (PubChem CID 21067320) has the molecular formula C21H16BrFN4O2 and a molecular weight of 455.29 g/mol. Its IUPAC name is methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate
PubChem CID21067320
Molecular FormulaC21H16BrFN4O2
Molecular Weight455.29 g/mol
Exact Mass454.04
IUPAC Namemethyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H16BrFN4O2/c1-29-21(28)14-8-6-13(7-9-14)11-24-19-10-18(15-4-2-3-5-17(15)23)26-20-16(22)12-25-27(19)20/h2-10,12,24H,11H2,1H3
InChIKeyBRQDXWBSKOMZDP-UHFFFAOYSA-N
XLogP4.70
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate (CID 21067320) is methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate?
The InChIKey is BRQDXWBSKOMZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O2/c1-29-21(28)14-8-6-13(7-9-14)11-24-19-10-18(15-4-2-3-5-17(15)23)26-20-16(22)12-25-27(19)20/h2-10,12,24H,11H2,1H3.
What are the key properties of methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate?
methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate has a molecular weight of 455.29 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate is sourced from PubChem (CID 21067320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).