3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C20H15BrFIN4O2S — CID 89372732

IUPAC3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(CI)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H15BrFIN4O2S/c21-16-11-25-27-19(9-18(26-20(16)27)15-3-1-2-4-17(15)22)24-10-13-5-7-14(8-6-13)30(28,29)12-23/h1-9,11,24H,10,12H2
InChIKeyQSDHAOVIWAKIHF-UHFFFAOYSA-N
MW601.24 g/mol
LogP5.08
Rot. Bonds6

About 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89372732) has the molecular formula C20H15BrFIN4O2S and a molecular weight of 601.24 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID89372732
Molecular FormulaC20H15BrFIN4O2S
Molecular Weight601.24 g/mol
Exact Mass599.91
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(CI)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H15BrFIN4O2S/c21-16-11-25-27-19(9-18(26-20(16)27)15-3-1-2-4-17(15)22)24-10-13-5-7-14(8-6-13)30(28,29)12-23/h1-9,11,24H,10,12H2
InChIKeyQSDHAOVIWAKIHF-UHFFFAOYSA-N
XLogP5.08
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.24
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 89372732) is 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(CI)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QSDHAOVIWAKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFIN4O2S/c21-16-11-25-27-19(9-18(26-20(16)27)15-3-1-2-4-17(15)22)24-10-13-5-7-14(8-6-13)30(28,29)12-23/h1-9,11,24H,10,12H2.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 601.24 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[[4-(iodomethylsulfonyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89372732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).