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

C20H20FN9O2 — CID 68736584

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3cc(-n4ccnn4)ncn3)cc2F)cn1
InChIInChI=1S/C20H20FN9O2/c1-20(2,3)30-11-13(10-25-30)26-19(31)27-16-5-4-14(8-15(16)21)32-18-9-17(22-12-23-18)29-7-6-24-28-29/h4-12H,1-3H3,(H2,26,27,31)
InChIKeyQISXIBXBCQKWSJ-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.58
Rot. Bonds5

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

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 68736584) has the molecular formula C20H20FN9O2 and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID68736584
Molecular FormulaC20H20FN9O2
Molecular Weight437.44 g/mol
Exact Mass437.17
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3cc(-n4ccnn4)ncn3)cc2F)cn1
InChIInChI=1S/C20H20FN9O2/c1-20(2,3)30-11-13(10-25-30)26-19(31)27-16-5-4-14(8-15(16)21)32-18-9-17(22-12-23-18)29-7-6-24-28-29/h4-12H,1-3H3,(H2,26,27,31)
InChIKeyQISXIBXBCQKWSJ-UHFFFAOYSA-N
XLogP3.58
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 69298621
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-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68796584
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-(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-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66728953
1-(2-chlorophenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309662
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 58917179
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309727
1-(3-chloro-4-fluorophenyl)-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311934

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 68736584) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3cc(-n4ccnn4)ncn3)cc2F)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is QISXIBXBCQKWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN9O2/c1-20(2,3)30-11-13(10-25-30)26-19(31)27-16-5-4-14(8-15(16)21)32-18-9-17(22-12-23-18)29-7-6-24-28-29/h4-12H,1-3H3,(H2,26,27,31).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 437.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 68736584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).