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

C26H26BrFN6O2 — CID 21066322

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C26H26BrFN6O2/c27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33/h1-8,15,17,30H,9-14,16H2,(H,29,35)
InChIKeyOGEWTAHACAMRRT-UHFFFAOYSA-N
MW553.44 g/mol
LogP3.97
Rot. Bonds8

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

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 21066322) has the molecular formula C26H26BrFN6O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID21066322
Molecular FormulaC26H26BrFN6O2
Molecular Weight553.44 g/mol
Exact Mass552.13
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C26H26BrFN6O2/c27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33/h1-8,15,17,30H,9-14,16H2,(H,29,35)
InChIKeyOGEWTAHACAMRRT-UHFFFAOYSA-N
XLogP3.97
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 21066322) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-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-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)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-morpholin-4-ylethyl)benzamide?
The InChIKey is OGEWTAHACAMRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O2/c27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33/h1-8,15,17,30H,9-14,16H2,(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-morpholin-4-ylethyl)benzamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 553.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 21066322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).