1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

C26H28FN7O3S — CID 118319487

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C26H28FN7O3S/c1-5-38(36,37)18-9-6-16(7-10-18)30-25(35)31-17-8-11-21(27)19(14-17)20-15-34(26(2,3)4)33-23(20)22-12-13-29-24(28)32-22/h6-15H,5H2,1-4H3,(H2,28,29,32)(H2,30,31,35)
InChIKeyYFCCJYMZKXJECQ-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.92
Rot. Bonds6

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 118319487) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID118319487
Molecular FormulaC26H28FN7O3S
Molecular Weight537.62 g/mol
Exact Mass537.20
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C26H28FN7O3S/c1-5-38(36,37)18-9-6-16(7-10-18)30-25(35)31-17-8-11-21(27)19(14-17)20-15-34(26(2,3)4)33-23(20)22-12-13-29-24(28)32-22/h6-15H,5H2,1-4H3,(H2,28,29,32)(H2,30,31,35)
InChIKeyYFCCJYMZKXJECQ-UHFFFAOYSA-N
XLogP4.92
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (CID 118319487) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is YFCCJYMZKXJECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3S/c1-5-38(36,37)18-9-6-16(7-10-18)30-25(35)31-17-8-11-21(27)19(14-17)20-15-34(26(2,3)4)33-23(20)22-12-13-29-24(28)32-22/h6-15H,5H2,1-4H3,(H2,28,29,32)(H2,30,31,35).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea has a molecular weight of 537.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 118319487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).