1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

C26H28FN7O3S — CID 118319427

IUPAC1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C26H28FN7O3S/c1-5-38(36,37)17-9-6-15(7-10-17)30-25(35)31-16-8-11-19(27)18(14-16)21-22(20-12-13-29-24(28)32-20)34-23(33-21)26(2,3)4/h6-14H,5H2,1-4H3,(H,33,34)(H2,28,29,32)(H2,30,31,35)
InChIKeyBQZGVYOMGCRTPM-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.99
Rot. Bonds6

About 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 118319427) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID118319427
Molecular FormulaC26H28FN7O3S
Molecular Weight537.62 g/mol
Exact Mass537.20
IUPAC Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C26H28FN7O3S/c1-5-38(36,37)17-9-6-15(7-10-17)30-25(35)31-16-8-11-19(27)18(14-16)21-22(20-12-13-29-24(28)32-20)34-23(33-21)26(2,3)4/h6-14H,5H2,1-4H3,(H,33,34)(H2,28,29,32)(H2,30,31,35)
InChIKeyBQZGVYOMGCRTPM-UHFFFAOYSA-N
XLogP4.99
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (CID 118319427) is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is BQZGVYOMGCRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3S/c1-5-38(36,37)17-9-6-15(7-10-17)30-25(35)31-16-8-11-19(27)18(14-16)21-22(20-12-13-29-24(28)32-20)34-23(33-21)26(2,3)4/h6-14H,5H2,1-4H3,(H,33,34)(H2,28,29,32)(H2,30,31,35).
What are the key properties of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea has a molecular weight of 537.62 g/mol, XLogP of 4.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-4-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 118319427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).