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

C24H24BrFN6 — CID 21066975

IUPAC3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCN(c2cccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)c2)CC1
InChIInChI=1S/C24H24BrFN6/c1-30-9-11-31(12-10-30)18-6-4-5-17(13-18)15-27-23-14-22(19-7-2-3-8-21(19)26)29-24-20(25)16-28-32(23)24/h2-8,13-14,16,27H,9-12,15H2,1H3
InChIKeyWWBCOHSSEHHOES-UHFFFAOYSA-N
MW495.40 g/mol
LogP4.66
Rot. Bonds5

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

3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066975) has the molecular formula C24H24BrFN6 and a molecular weight of 495.40 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066975
Molecular FormulaC24H24BrFN6
Molecular Weight495.40 g/mol
Exact Mass494.12
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCN(c2cccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)c2)CC1
InChIInChI=1S/C24H24BrFN6/c1-30-9-11-31(12-10-30)18-6-4-5-17(13-18)15-27-23-14-22(19-7-2-3-8-21(19)26)29-24-20(25)16-28-32(23)24/h2-8,13-14,16,27H,9-12,15H2,1H3
InChIKeyWWBCOHSSEHHOES-UHFFFAOYSA-N
XLogP4.66
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066975) is 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CN1CCN(c2cccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)c2)CC1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WWBCOHSSEHHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN6/c1-30-9-11-31(12-10-30)18-6-4-5-17(13-18)15-27-23-14-22(19-7-2-3-8-21(19)26)29-24-20(25)16-28-32(23)24/h2-8,13-14,16,27H,9-12,15H2,1H3.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 495.40 g/mol, XLogP of 4.66, 5 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-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).