1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea

C22H23FN8O2 — CID 68734967

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2nccc(-c3cn[nH]c3)n2)ccc1F
InChIInChI=1S/C22H23FN8O2/c1-22(2,3)18-10-19(31(4)30-18)29-20(32)27-17-9-14(5-6-15(17)23)33-21-24-8-7-16(28-21)13-11-25-26-12-13/h5-12H,1-4H3,(H,25,26)(H2,27,29,32)
InChIKeyVHTAHRIBQFWMLN-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.47
Rot. Bonds5

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea (PubChem CID 68734967) has the molecular formula C22H23FN8O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
PubChem CID68734967
Molecular FormulaC22H23FN8O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2nccc(-c3cn[nH]c3)n2)ccc1F
InChIInChI=1S/C22H23FN8O2/c1-22(2,3)18-10-19(31(4)30-18)29-20(32)27-17-9-14(5-6-15(17)23)33-21-24-8-7-16(28-21)13-11-25-26-12-13/h5-12H,1-4H3,(H,25,26)(H2,27,29,32)
InChIKeyVHTAHRIBQFWMLN-UHFFFAOYSA-N
XLogP4.47
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
CID 68793013
1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 174654389
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-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69296573
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 68737286
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66728991
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68799180
1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729405
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
CID 66729307
1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
CID 25103740
1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
CID 24812425

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea (CID 68734967) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2nccc(-c3cn[nH]c3)n2)ccc1F.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The InChIKey is VHTAHRIBQFWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2/c1-22(2,3)18-10-19(31(4)30-18)29-20(32)27-17-9-14(5-6-15(17)23)33-21-24-8-7-16(28-21)13-11-25-26-12-13/h5-12H,1-4H3,(H,25,26)(H2,27,29,32).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea has a molecular weight of 450.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 68734967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).