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

C23H21BrClFN6O — CID 21065474

IUPAC1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1ccccc1F
InChIInChI=1S/C23H21BrClFN6O/c24-16-14-29-32-21(13-20(30-22(16)32)15-7-1-2-8-17(15)25)27-11-5-6-12-28-23(33)31-19-10-4-3-9-18(19)26/h1-4,7-10,13-14,27H,5-6,11-12H2,(H2,28,31,33)
InChIKeyYFTSIXXPWJYZMU-UHFFFAOYSA-N
MW531.82 g/mol
LogP5.97
Rot. Bonds8

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

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea (PubChem CID 21065474) has the molecular formula C23H21BrClFN6O and a molecular weight of 531.82 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea
PubChem CID21065474
Molecular FormulaC23H21BrClFN6O
Molecular Weight531.82 g/mol
Exact Mass530.06
IUPAC Name1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1ccccc1F
InChIInChI=1S/C23H21BrClFN6O/c24-16-14-29-32-21(13-20(30-22(16)32)15-7-1-2-8-17(15)25)27-11-5-6-12-28-23(33)31-19-10-4-3-9-18(19)26/h1-4,7-10,13-14,27H,5-6,11-12H2,(H2,28,31,33)
InChIKeyYFTSIXXPWJYZMU-UHFFFAOYSA-N
XLogP5.97
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 55.97
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-(2-fluorophenyl)urea?
The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea (CID 21065474) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1ccccc1F.
What is the InChIKey of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea?
The InChIKey is YFTSIXXPWJYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClFN6O/c24-16-14-29-32-21(13-20(30-22(16)32)15-7-1-2-8-17(15)25)27-11-5-6-12-28-23(33)31-19-10-4-3-9-18(19)26/h1-4,7-10,13-14,27H,5-6,11-12H2,(H2,28,31,33).
What are the key properties of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea?
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(2-fluorophenyl)urea has a molecular weight of 531.82 g/mol, XLogP of 5.97, 8 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-(2-fluorophenyl)urea is sourced from PubChem (CID 21065474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).