1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H23FN8O2 — CID 69298621

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cnc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)ncn2)c1
InChIInChI=1S/C22H23FN8O2/c1-22(2,3)31-10-14(9-27-31)28-21(32)29-17-6-5-15(7-16(17)23)33-20-8-18(24-12-25-20)19-11-30(4)13-26-19/h5-13H,1-4H3,(H2,28,29,32)
InChIKeyUXVOLBPJGRWYCC-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.40
Rot. Bonds5

About 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 69298621) has the molecular formula C22H23FN8O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID69298621
Molecular FormulaC22H23FN8O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cnc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)ncn2)c1
InChIInChI=1S/C22H23FN8O2/c1-22(2,3)31-10-14(9-27-31)28-21(32)29-17-6-5-15(7-16(17)23)33-20-8-18(24-12-25-20)19-11-30(4)13-26-19/h5-13H,1-4H3,(H2,28,29,32)
InChIKeyUXVOLBPJGRWYCC-UHFFFAOYSA-N
XLogP4.40
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68736584
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
CID 66729261
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
CID 66810985
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 58917179
1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
CID 52943829
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68796584
1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143499629
1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66728953
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68791388
1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295495
1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297119
1-(3-chloro-5-morpholin-4-ylphenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729164

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 69298621) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1cnc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)ncn2)c1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is UXVOLBPJGRWYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2/c1-22(2,3)31-10-14(9-27-31)28-21(32)29-17-6-5-15(7-16(17)23)33-20-8-18(24-12-25-20)19-11-30(4)13-26-19/h5-13H,1-4H3,(H2,28,29,32).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 450.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 69298621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).