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

C25H26FN7O3S — CID 118319468

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)n1cc(-c2cc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C25H26FN7O3S/c1-25(2,3)33-14-19(22(32-33)21-11-12-28-23(27)31-21)18-13-16(7-10-20(18)26)30-24(34)29-15-5-8-17(9-6-15)37(4,35)36/h5-14H,1-4H3,(H2,27,28,31)(H2,29,30,34)
InChIKeyJWOOCDIBYPZYLO-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.53
Rot. Bonds5

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

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 118319468) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID118319468
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)n1cc(-c2cc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C25H26FN7O3S/c1-25(2,3)33-14-19(22(32-33)21-11-12-28-23(27)31-21)18-13-16(7-10-20(18)26)30-24(34)29-15-5-8-17(9-6-15)37(4,35)36/h5-14H,1-4H3,(H2,27,28,31)(H2,29,30,34)
InChIKeyJWOOCDIBYPZYLO-UHFFFAOYSA-N
XLogP4.53
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.53
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-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (CID 118319468) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea is CC(C)(C)n1cc(-c2cc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2F)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is JWOOCDIBYPZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-25(2,3)33-14-19(22(32-33)21-11-12-28-23(27)31-21)18-13-16(7-10-20(18)26)30-24(34)29-15-5-8-17(9-6-15)37(4,35)36/h5-14H,1-4H3,(H2,27,28,31)(H2,29,30,34).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 523.59 g/mol, XLogP of 4.53, 5 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-methylsulfonylphenyl)urea is sourced from PubChem (CID 118319468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).