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

C24H24FN7O3S — CID 90326612

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H24FN7O3S/c1-3-32-14-18(22(31-32)20-12-13-27-23(26)29-20)17-6-5-7-19(21(17)25)30-24(33)28-15-8-10-16(11-9-15)36(34,35)4-2/h5-14H,3-4H2,1-2H3,(H2,26,27,29)(H2,28,30,33)
InChIKeyWTVZGQYSHHYLAB-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.19
Rot. Bonds7

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

1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 90326612) has the molecular formula C24H24FN7O3S and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID90326612
Molecular FormulaC24H24FN7O3S
Molecular Weight509.57 g/mol
Exact Mass509.16
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H24FN7O3S/c1-3-32-14-18(22(31-32)20-12-13-27-23(26)29-20)17-6-5-7-19(21(17)25)30-24(33)28-15-8-10-16(11-9-15)36(34,35)4-2/h5-14H,3-4H2,1-2H3,(H2,26,27,29)(H2,28,30,33)
InChIKeyWTVZGQYSHHYLAB-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (CID 90326612) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2F)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is WTVZGQYSHHYLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c1-3-32-14-18(22(31-32)20-12-13-27-23(26)29-20)17-6-5-7-19(21(17)25)30-24(33)28-15-8-10-16(11-9-15)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-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[3-[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-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 90326612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).