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

C25H24BrFN6O — CID 21066338

IUPAC[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)cc2)CC1
InChIInChI=1S/C25H24BrFN6O/c1-31-10-12-32(13-11-31)25(34)18-8-6-17(7-9-18)15-28-23-14-22(19-4-2-3-5-21(19)27)30-24-20(26)16-29-33(23)24/h2-9,14,16,28H,10-13,15H2,1H3
InChIKeyQASLSQYKDQUVAH-UHFFFAOYSA-N
MW523.41 g/mol
LogP4.30
Rot. Bonds5

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

[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21066338) has the molecular formula C25H24BrFN6O and a molecular weight of 523.41 g/mol. Its IUPAC name is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID21066338
Molecular FormulaC25H24BrFN6O
Molecular Weight523.41 g/mol
Exact Mass522.12
IUPAC Name[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)cc2)CC1
InChIInChI=1S/C25H24BrFN6O/c1-31-10-12-32(13-11-31)25(34)18-8-6-17(7-9-18)15-28-23-14-22(19-4-2-3-5-21(19)27)30-24-20(26)16-29-33(23)24/h2-9,14,16,28H,10-13,15H2,1H3
InChIKeyQASLSQYKDQUVAH-UHFFFAOYSA-N
XLogP4.30
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 21066338) is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)cc2)CC1.
What is the InChIKey of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QASLSQYKDQUVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O/c1-31-10-12-32(13-11-31)25(34)18-8-6-17(7-9-18)15-28-23-14-22(19-4-2-3-5-21(19)27)30-24-20(26)16-29-33(23)24/h2-9,14,16,28H,10-13,15H2,1H3.
What are the key properties of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 523.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21066338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).