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

C22H22FN7O3 — CID 68735805

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3ncco3)n2)cc1F
InChIInChI=1S/C22H22FN7O3/c1-22(2,3)16-12-17(30(4)29-16)27-21(31)26-15-6-5-13(11-14(15)23)33-18-7-8-24-19(28-18)20-25-9-10-32-20/h5-12H,1-4H3,(H2,26,27,31)
InChIKeyADQMDBANJVZZAP-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.74
Rot. Bonds5

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 68735805) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID68735805
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3ncco3)n2)cc1F
InChIInChI=1S/C22H22FN7O3/c1-22(2,3)16-12-17(30(4)29-16)27-21(31)26-15-6-5-13(11-14(15)23)33-18-7-8-24-19(28-18)20-25-9-10-32-20/h5-12H,1-4H3,(H2,26,27,31)
InChIKeyADQMDBANJVZZAP-UHFFFAOYSA-N
XLogP4.74
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 68735805) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3ncco3)n2)cc1F.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is ADQMDBANJVZZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-22(2,3)16-12-17(30(4)29-16)27-21(31)26-15-6-5-13(11-14(15)23)33-18-7-8-24-19(28-18)20-25-9-10-32-20/h5-12H,1-4H3,(H2,26,27,31).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 451.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 68735805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).