1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea

C69H67F2N21O7S2 — CID 158430060

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H25N7O3S.C23H23N7O3S.C22H19F2N7O/c1-3-31-15-20(22(30-31)21-12-13-26-23(25)29-21)16-6-5-7-18(14-16)28-24(32)27-17-8-10-19(11-9-17)35(33,34)4-2;1-3-30-14-19(21(29-30)20-11-12-25-22(24)28-20)15-5-4-6-17(13-15)27-23(31)26-16-7-9-18(10-8-16)34(2,32)33;1-2-31-12-16(20(30-31)19-8-9-26-21(25)28-19)13-4-3-5-15(10-13)27-22(32)29-18-7-6-14(23)11-17(18)24/h5-15H,3-4H2,1-2H3,(H2,25,26,29)(H2,27,28,32);4-14H,3H2,1-2H3,(H2,24,25,28)(H2,26,27,31);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32)
InChIKeyHBNUSVFJRRCAKK-UHFFFAOYSA-N
MW1404.56 g/mol
LogP12.23
Rot. Bonds18

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea

1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 158430060) has the molecular formula C69H67F2N21O7S2 and a molecular weight of 1404.56 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID158430060
Molecular FormulaC69H67F2N21O7S2
Molecular Weight1404.56 g/mol
Exact Mass1403.49
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H25N7O3S.C23H23N7O3S.C22H19F2N7O/c1-3-31-15-20(22(30-31)21-12-13-26-23(25)29-21)16-6-5-7-18(14-16)28-24(32)27-17-8-10-19(11-9-17)35(33,34)4-2;1-3-30-14-19(21(29-30)20-11-12-25-22(24)28-20)15-5-4-6-17(13-15)27-23(31)26-16-7-9-18(10-8-16)34(2,32)33;1-2-31-12-16(20(30-31)19-8-9-26-21(25)28-19)13-4-3-5-15(10-13)27-22(32)29-18-7-6-14(23)11-17(18)24/h5-15H,3-4H2,1-2H3,(H2,25,26,29)(H2,27,28,32);4-14H,3H2,1-2H3,(H2,24,25,28)(H2,26,27,31);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32)
InChIKeyHBNUSVFJRRCAKK-UHFFFAOYSA-N
XLogP12.23
TPSA400.53 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001404.56
LogP ≤ 512.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea with MolForge

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Related Compounds

1-[5-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
CID 90326591
1-[5-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
CID 90326592
1-[5-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
CID 90326598
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
CID 90326611
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
CID 90326612
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
CID 90326617
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
CID 118319468
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
CID 118319487
4-[[5-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]carbamoylamino]benzenesulfonyl fluoride
CID 144443809
N-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-N-[2-(N-methyl-4-methylsulfonylanilino)ethyl]formamide
CID 144443871
1-[5-Benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158817256
2-(benzenesulfonyl)-5-methylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-(4-methylphenyl)benzene;2-methyl-4-(5-methylthiophen-2-yl)pyrimidine;1-methyl-3-(5-methylthiophen-2-yl)-5-(trifluoromethyl)pyrazole;2-methyl-5-phenylthiophene;3-(5-methylthiophen-2-yl)aniline;2-(5-methylthiophen-2-yl)pyridine;5-(5-methylthiophen-2-yl)-2H-pyrrole;2-methyl-5-thiophen-2-ylthiophene;bis(1,4-xylene)
CID 159073031

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (CID 158430060) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is HBNUSVFJRRCAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S.C23H23N7O3S.C22H19F2N7O/c1-3-31-15-20(22(30-31)21-12-13-26-23(25)29-21)16-6-5-7-18(14-16)28-24(32)27-17-8-10-19(11-9-17)35(33,34)4-2;1-3-30-14-19(21(29-30)20-11-12-25-22(24)28-20)15-5-4-6-17(13-15)27-23(31)26-16-7-9-18(10-8-16)34(2,32)33;1-2-31-12-16(20(30-31)19-8-9-26-21(25)28-19)13-4-3-5-15(10-13)27-22(32)29-18-7-6-14(23)11-17(18)24/h5-15H,3-4H2,1-2H3,(H2,25,26,29)(H2,27,28,32);4-14H,3H2,1-2H3,(H2,24,25,28)(H2,26,27,31);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 1404.56 g/mol, XLogP of 12.23, 18 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 158430060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).