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

C23H22FN7O3S — CID 90326611

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H22FN7O3S/c1-3-31-13-17(21(30-31)19-11-12-26-22(25)28-19)16-5-4-6-18(20(16)24)29-23(32)27-14-7-9-15(10-8-14)35(2,33)34/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32)
InChIKeyJVAKDLVKEIHLNC-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.80
Rot. Bonds6

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

1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 90326611) has the molecular formula C23H22FN7O3S and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID90326611
Molecular FormulaC23H22FN7O3S
Molecular Weight495.54 g/mol
Exact Mass495.15
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H22FN7O3S/c1-3-31-13-17(21(30-31)19-11-12-26-22(25)28-19)16-5-4-6-18(20(16)24)29-23(32)27-14-7-9-15(10-8-14)35(2,33)34/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32)
InChIKeyJVAKDLVKEIHLNC-UHFFFAOYSA-N
XLogP3.80
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.80
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-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (CID 90326611) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea is CCn1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)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-methylsulfonylphenyl)urea?
The InChIKey is JVAKDLVKEIHLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3S/c1-3-31-13-17(21(30-31)19-11-12-26-22(25)28-19)16-5-4-6-18(20(16)24)29-23(32)27-14-7-9-15(10-8-14)35(2,33)34/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 495.54 g/mol, XLogP of 3.80, 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-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 90326611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).