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

C26H26BrFN6O — CID 21066323

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C26H26BrFN6O/c27-21-17-31-34-24(15-23(32-25(21)34)20-5-1-2-6-22(20)28)30-16-18-7-9-19(10-8-18)26(35)29-11-14-33-12-3-4-13-33/h1-2,5-10,15,17,30H,3-4,11-14,16H2,(H,29,35)
InChIKeyHYTSQMUPMRBFQK-UHFFFAOYSA-N
MW537.44 g/mol
LogP4.74
Rot. Bonds8

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

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 21066323) has the molecular formula C26H26BrFN6O and a molecular weight of 537.44 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID21066323
Molecular FormulaC26H26BrFN6O
Molecular Weight537.44 g/mol
Exact Mass536.13
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C26H26BrFN6O/c27-21-17-31-34-24(15-23(32-25(21)34)20-5-1-2-6-22(20)28)30-16-18-7-9-19(10-8-18)26(35)29-11-14-33-12-3-4-13-33/h1-2,5-10,15,17,30H,3-4,11-14,16H2,(H,29,35)
InChIKeyHYTSQMUPMRBFQK-UHFFFAOYSA-N
XLogP4.74
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
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]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 21066323) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)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-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is HYTSQMUPMRBFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O/c27-21-17-31-34-24(15-23(32-25(21)34)20-5-1-2-6-22(20)28)30-16-18-7-9-19(10-8-18)26(35)29-11-14-33-12-3-4-13-33/h1-2,5-10,15,17,30H,3-4,11-14,16H2,(H,29,35).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 537.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 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]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 21066323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).