1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea

C27H26FN9O4S — CID 118596584

IUPAC1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5S(=O)(=O)N(C)C)cn4)cc3)c2n1
InChIInChI=1S/C27H26FN9O4S/c1-35(2)24-11-12-37-25(34-24)21(16-31-37)17-5-8-20(9-6-17)41-27-29-14-19(15-30-27)32-26(38)33-22-13-18(28)7-10-23(22)42(39,40)36(3)4/h5-16H,1-4H3,(H2,32,33,38)
InChIKeyNXAHFHTZCOXZMO-UHFFFAOYSA-N
MW591.63 g/mol
LogP4.08
Rot. Bonds8

About 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea

1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea (PubChem CID 118596584) has the molecular formula C27H26FN9O4S and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea
PubChem CID118596584
Molecular FormulaC27H26FN9O4S
Molecular Weight591.63 g/mol
Exact Mass591.18
IUPAC Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5S(=O)(=O)N(C)C)cn4)cc3)c2n1
InChIInChI=1S/C27H26FN9O4S/c1-35(2)24-11-12-37-25(34-24)21(16-31-37)17-5-8-20(9-6-17)41-27-29-14-19(15-30-27)32-26(38)33-22-13-18(28)7-10-23(22)42(39,40)36(3)4/h5-16H,1-4H3,(H2,32,33,38)
InChIKeyNXAHFHTZCOXZMO-UHFFFAOYSA-N
XLogP4.08
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
CID 118596889
1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea
CID 118596761
1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596866
1-[2-[4-(5-methoxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]urea
CID 118596698
1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
CID 118596839
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 118596611
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea
CID 118596806
1-(2,5-difluorophenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 122301482
N-[4-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]acetamide
CID 5065684
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea
CID 118596920
1-(4-methoxy-2-methylphenyl)-3-(2-phenoxypyrimidin-5-yl)urea
CID 122302256
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 78321644

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea?
The IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea (CID 118596584) is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea.
What is the SMILES notation for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea?
The canonical SMILES for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea is CN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5S(=O)(=O)N(C)C)cn4)cc3)c2n1.
What is the InChIKey of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea?
The InChIKey is NXAHFHTZCOXZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O4S/c1-35(2)24-11-12-37-25(34-24)21(16-31-37)17-5-8-20(9-6-17)41-27-29-14-19(15-30-27)32-26(38)33-22-13-18(28)7-10-23(22)42(39,40)36(3)4/h5-16H,1-4H3,(H2,32,33,38).
What are the key properties of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea?
1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea has a molecular weight of 591.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(dimethylsulfamoyl)-5-fluorophenyl]urea is sourced from PubChem (CID 118596584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).