1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

C24H24FN7O3S — CID 90326591

IUPAC1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H24FN7O3S/c1-3-32-14-18(22(31-32)20-11-12-27-23(26)29-20)15-5-10-19(25)21(13-15)30-24(33)28-16-6-8-17(9-7-16)36(34,35)4-2/h5-14H,3-4H2,1-2H3,(H2,26,27,29)(H2,28,30,33)
InChIKeyCGGJIVJGKVUHEF-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.19
Rot. Bonds7

About 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 90326591) has the molecular formula C24H24FN7O3S and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID90326591
Molecular FormulaC24H24FN7O3S
Molecular Weight509.57 g/mol
Exact Mass509.16
IUPAC Name1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H24FN7O3S/c1-3-32-14-18(22(31-32)20-11-12-27-23(26)29-20)15-5-10-19(25)21(13-15)30-24(33)28-16-6-8-17(9-7-16)36(34,35)4-2/h5-14H,3-4H2,1-2H3,(H2,26,27,29)(H2,28,30,33)
InChIKeyCGGJIVJGKVUHEF-UHFFFAOYSA-N
XLogP4.19
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
2-[4-(Benzylsulphonyl)anilino]-4-(1-isopropyl-2-methylimidazol-5-yl)pyrimidine
CID 44589042
Methyl N-[(2S)-1-[(4-{3-[2,6-difluoro-3-(propane-1-sulfonamido)phenyl]-1-(propan-2-yl)-1H-pyrazol-4-yl}pyrimidin-2-yl)amino]propan-2-yl]carbamate
CID 51033681
Methyl N-[(1S)-2-[[4-[3-[2,5-difluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]carbamate
CID 51033912
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 51034012
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidine
CID 11794221
4-[[4-(1-Methylindazol-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70682821
4-[[4-(1-Propylindazol-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70684897
4-[[4-(1-Ethylindazol-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70689145
(5-Ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71716738
6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118711862

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (CID 90326591) is 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is CGGJIVJGKVUHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c1-3-32-14-18(22(31-32)20-11-12-27-23(26)29-20)15-5-10-19(25)21(13-15)30-24(33)28-16-6-8-17(9-7-16)36(34,35)4-2/h5-14H,3-4H2,1-2H3,(H2,26,27,29)(H2,28,30,33).
What are the key properties of 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea has a molecular weight of 509.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 90326591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).