1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

C20H20FN9O2 — CID 68796584

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2cc(Oc3ccnc(-c4ncn[nH]4)n3)ccc2F)cn1
InChIInChI=1S/C20H20FN9O2/c1-20(2,3)30-10-12(9-25-30)26-19(31)27-15-8-13(4-5-14(15)21)32-16-6-7-22-17(28-16)18-23-11-24-29-18/h4-11H,1-3H3,(H,23,24,29)(H2,26,27,31)
InChIKeyZWPDSSBQOSKDKA-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.79
Rot. Bonds5

About 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 68796584) 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-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID68796584
Molecular FormulaC20H20FN9O2
Molecular Weight437.44 g/mol
Exact Mass437.17
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2cc(Oc3ccnc(-c4ncn[nH]4)n3)ccc2F)cn1
InChIInChI=1S/C20H20FN9O2/c1-20(2,3)30-10-12(9-25-30)26-19(31)27-15-8-13(4-5-14(15)21)32-16-6-7-22-17(28-16)18-23-11-24-29-18/h4-11H,1-3H3,(H,23,24,29)(H2,26,27,31)
InChIKeyZWPDSSBQOSKDKA-UHFFFAOYSA-N
XLogP3.79
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
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-[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-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66728953
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-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
CID 66810985
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-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
CID 69041434
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 66729363
1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58917270
1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
CID 69297436
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
CID 68734967

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 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) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2cc(Oc3ccnc(-c4ncn[nH]4)n3)ccc2F)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is ZWPDSSBQOSKDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN9O2/c1-20(2,3)30-10-12(9-25-30)26-19(31)27-15-8-13(4-5-14(15)21)32-16-6-7-22-17(28-16)18-23-11-24-29-18/h4-11H,1-3H3,(H,23,24,29)(H2,26,27,31).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 437.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 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-5-[2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 68796584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).