5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid

C17H16BrFN4O2 — CID 21066406

IUPAC5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
SMILESO=C(O)CCCCNc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C17H16BrFN4O2/c18-12-10-21-23-15(20-8-4-3-7-16(24)25)9-14(22-17(12)23)11-5-1-2-6-13(11)19/h1-2,5-6,9-10,20H,3-4,7-8H2,(H,24,25)
InChIKeyRPJKYRPMSZUWBS-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.96
Rot. Bonds7

About 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid

5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid (PubChem CID 21066406) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
PubChem CID21066406
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
SMILESO=C(O)CCCCNc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C17H16BrFN4O2/c18-12-10-21-23-15(20-8-4-3-7-16(24)25)9-14(22-17(12)23)11-5-1-2-6-13(11)19/h1-2,5-6,9-10,20H,3-4,7-8H2,(H,24,25)
InChIKeyRPJKYRPMSZUWBS-UHFFFAOYSA-N
XLogP3.96
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
The IUPAC name of 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid (CID 21066406) is 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid.
What is the SMILES notation for 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
The canonical SMILES for 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid is O=C(O)CCCCNc1cc(-c2ccccc2F)nc2c(Br)cnn12.
What is the InChIKey of 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
The InChIKey is RPJKYRPMSZUWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c18-12-10-21-23-15(20-8-4-3-7-16(24)25)9-14(22-17(12)23)11-5-1-2-6-13(11)19/h1-2,5-6,9-10,20H,3-4,7-8H2,(H,24,25).
What are the key properties of 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid?
5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid has a molecular weight of 407.24 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid is sourced from PubChem (CID 21066406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).