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

C20H24BrClN6O — CID 21065823

IUPAC1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C20H24BrClN6O/c1-13(2)26-20(29)24-10-6-5-9-23-18-11-17(14-7-3-4-8-16(14)22)27-19-15(21)12-25-28(18)19/h3-4,7-8,11-13,23H,5-6,9-10H2,1-2H3,(H2,24,26,29)
InChIKeyVFIIYJISNAJUKH-UHFFFAOYSA-N
MW479.81 g/mol
LogP4.71
Rot. Bonds8

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

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea (PubChem CID 21065823) has the molecular formula C20H24BrClN6O and a molecular weight of 479.81 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea
PubChem CID21065823
Molecular FormulaC20H24BrClN6O
Molecular Weight479.81 g/mol
Exact Mass478.09
IUPAC Name1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C20H24BrClN6O/c1-13(2)26-20(29)24-10-6-5-9-23-18-11-17(14-7-3-4-8-16(14)22)27-19-15(21)12-25-28(18)19/h3-4,7-8,11-13,23H,5-6,9-10H2,1-2H3,(H2,24,26,29)
InChIKeyVFIIYJISNAJUKH-UHFFFAOYSA-N
XLogP4.71
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 54.71
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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Related Compounds

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea
CID 21065811
1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea
CID 21065760
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
CID 21068040
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea
CID 21065489
N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
CID 143090193
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]cyclopentanecarboxamide
CID 21067895
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide
CID 21068045
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
CID 70877231
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
CID 21068144
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337
3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441194

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-propan-2-ylurea?
The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea (CID 21065823) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.
What is the InChIKey of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea?
The InChIKey is VFIIYJISNAJUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN6O/c1-13(2)26-20(29)24-10-6-5-9-23-18-11-17(14-7-3-4-8-16(14)22)27-19-15(21)12-25-28(18)19/h3-4,7-8,11-13,23H,5-6,9-10H2,1-2H3,(H2,24,26,29).
What are the key properties of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea?
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea has a molecular weight of 479.81 g/mol, XLogP of 4.71, 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-propan-2-ylurea is sourced from PubChem (CID 21065823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).