1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea

C18H20BrFN6O2 — CID 139375143

IUPAC1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
SMILESCN(Cc1cc(F)ccc1O)c1ccn2ncc(NC(=O)NCCCBr)c2n1
InChIInChI=1S/C18H20BrFN6O2/c1-25(11-12-9-13(20)3-4-15(12)27)16-5-8-26-17(24-16)14(10-22-26)23-18(28)21-7-2-6-19/h3-5,8-10,27H,2,6-7,11H2,1H3,(H2,21,23,28)
InChIKeyGFINCKOYUCUGOX-UHFFFAOYSA-N
MW451.30 g/mol
LogP3.12
Rot. Bonds7

About 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea

1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea (PubChem CID 139375143) has the molecular formula C18H20BrFN6O2 and a molecular weight of 451.30 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
PubChem CID139375143
Molecular FormulaC18H20BrFN6O2
Molecular Weight451.30 g/mol
Exact Mass450.08
IUPAC Name1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
SMILESCN(Cc1cc(F)ccc1O)c1ccn2ncc(NC(=O)NCCCBr)c2n1
InChIInChI=1S/C18H20BrFN6O2/c1-25(11-12-9-13(20)3-4-15(12)27)16-5-8-26-17(24-16)14(10-22-26)23-18(28)21-7-2-6-19/h3-5,8-10,27H,2,6-7,11H2,1H3,(H2,21,23,28)
InChIKeyGFINCKOYUCUGOX-UHFFFAOYSA-N
XLogP3.12
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea
CID 162355198
ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118265529
2-chloro-N-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)acetamide
CID 166432100
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
CID 118256556
4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122091567
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 47001063
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695
5-[2-(5-fluoro-2-hydroxyphenyl)ethylamino]-N-(2-hydroxyethyl)-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142800958
methyl 6-[(4-fluoro-2-methoxyphenyl)carbamoylamino]hexanoate
CID 78890634
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?
The IUPAC name of 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea (CID 139375143) is 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea.
What is the SMILES notation for 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?
The canonical SMILES for 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea is CN(Cc1cc(F)ccc1O)c1ccn2ncc(NC(=O)NCCCBr)c2n1.
What is the InChIKey of 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?
The InChIKey is GFINCKOYUCUGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN6O2/c1-25(11-12-9-13(20)3-4-15(12)27)16-5-8-26-17(24-16)14(10-22-26)23-18(28)21-7-2-6-19/h3-5,8-10,27H,2,6-7,11H2,1H3,(H2,21,23,28).
What are the key properties of 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea?
1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea has a molecular weight of 451.30 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-[5-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea is sourced from PubChem (CID 139375143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).