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

C24H21BrFN5O2 — CID 21066339

IUPAC[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1)N1CCOCC1
InChIInChI=1S/C24H21BrFN5O2/c25-19-15-28-31-22(13-21(29-23(19)31)18-3-1-2-4-20(18)26)27-14-16-5-7-17(8-6-16)24(32)30-9-11-33-12-10-30/h1-8,13,15,27H,9-12,14H2
InChIKeyYRUXPKORVIRULV-UHFFFAOYSA-N
MW510.37 g/mol
LogP4.38
Rot. Bonds5

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

[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 21066339) has the molecular formula C24H21BrFN5O2 and a molecular weight of 510.37 g/mol. Its IUPAC name is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone
PubChem CID21066339
Molecular FormulaC24H21BrFN5O2
Molecular Weight510.37 g/mol
Exact Mass509.09
IUPAC Name[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1)N1CCOCC1
InChIInChI=1S/C24H21BrFN5O2/c25-19-15-28-31-22(13-21(29-23(19)31)18-3-1-2-4-20(18)26)27-14-16-5-7-17(8-6-16)24(32)30-9-11-33-12-10-30/h1-8,13,15,27H,9-12,14H2
InChIKeyYRUXPKORVIRULV-UHFFFAOYSA-N
XLogP4.38
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 54.38
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]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone (CID 21066339) is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1)N1CCOCC1.
What is the InChIKey of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is YRUXPKORVIRULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5O2/c25-19-15-28-31-22(13-21(29-23(19)31)18-3-1-2-4-20(18)26)27-14-16-5-7-17(8-6-16)24(32)30-9-11-33-12-10-30/h1-8,13,15,27H,9-12,14H2.
What are the key properties of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone?
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 510.37 g/mol, XLogP of 4.38, 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 21066339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).