1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea

C24H23BrClFN6O — CID 21065483

IUPAC1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)NCc1cccc(F)c1
InChIInChI=1S/C24H23BrClFN6O/c25-19-15-31-33-22(13-21(32-23(19)33)18-8-1-2-9-20(18)26)28-10-3-4-11-29-24(34)30-14-16-6-5-7-17(27)12-16/h1-2,5-9,12-13,15,28H,3-4,10-11,14H2,(H2,29,30,34)
InChIKeyYKMZLSKDUTVOTJ-UHFFFAOYSA-N
MW545.84 g/mol
LogP5.64
Rot. Bonds9

About 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 21065483) has the molecular formula C24H23BrClFN6O and a molecular weight of 545.84 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID21065483
Molecular FormulaC24H23BrClFN6O
Molecular Weight545.84 g/mol
Exact Mass544.08
IUPAC Name1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)NCc1cccc(F)c1
InChIInChI=1S/C24H23BrClFN6O/c25-19-15-31-33-22(13-21(32-23(19)33)18-8-1-2-9-20(18)26)28-10-3-4-11-29-24(34)30-14-16-6-5-7-17(27)12-16/h1-2,5-9,12-13,15,28H,3-4,10-11,14H2,(H2,29,30,34)
InChIKeyYKMZLSKDUTVOTJ-UHFFFAOYSA-N
XLogP5.64
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea (CID 21065483) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)NCc1cccc(F)c1.
What is the InChIKey of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is YKMZLSKDUTVOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClFN6O/c25-19-15-31-33-22(13-21(32-23(19)33)18-8-1-2-9-20(18)26)28-10-3-4-11-29-24(34)30-14-16-6-5-7-17(27)12-16/h1-2,5-9,12-13,15,28H,3-4,10-11,14H2,(H2,29,30,34).
What are the key properties of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 545.84 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 21065483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).