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

C23H21BrFN5O — CID 21066329

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C23H21BrFN5O/c1-14(2)28-23(31)16-9-7-15(8-10-16)12-26-21-11-20(17-5-3-4-6-19(17)25)29-22-18(24)13-27-30(21)22/h3-11,13-14,26H,12H2,1-2H3,(H,28,31)
InChIKeyAACCMRGDFADSTQ-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.05
Rot. Bonds6

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

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide (PubChem CID 21066329) has the molecular formula C23H21BrFN5O and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide
PubChem CID21066329
Molecular FormulaC23H21BrFN5O
Molecular Weight482.36 g/mol
Exact Mass481.09
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C23H21BrFN5O/c1-14(2)28-23(31)16-9-7-15(8-10-16)12-26-21-11-20(17-5-3-4-6-19(17)25)29-22-18(24)13-27-30(21)22/h3-11,13-14,26H,12H2,1-2H3,(H,28,31)
InChIKeyAACCMRGDFADSTQ-UHFFFAOYSA-N
XLogP5.05
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide (CID 21066329) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide?
The InChIKey is AACCMRGDFADSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O/c1-14(2)28-23(31)16-9-7-15(8-10-16)12-26-21-11-20(17-5-3-4-6-19(17)25)29-22-18(24)13-27-30(21)22/h3-11,13-14,26H,12H2,1-2H3,(H,28,31).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-propan-2-ylbenzamide has a molecular weight of 482.36 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N-propan-2-ylbenzamide is sourced from PubChem (CID 21066329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).