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

C24H27FN8O2 — CID 25103740

IUPAC1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
SMILESCc1cc(F)c(NC(=O)Nc2cc(C)n(C(C)(C)C)n2)cc1Oc1nccc(-c2cnn(C)c2)n1
InChIInChI=1S/C24H27FN8O2/c1-14-9-17(25)19(28-22(34)30-21-10-15(2)33(31-21)24(3,4)5)11-20(14)35-23-26-8-7-18(29-23)16-12-27-32(6)13-16/h7-13H,1-6H3,(H2,28,30,31,34)
InChIKeyLMYFWURKPFZVNE-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.02
Rot. Bonds5

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

1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea (PubChem CID 25103740) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
PubChem CID25103740
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
SMILESCc1cc(F)c(NC(=O)Nc2cc(C)n(C(C)(C)C)n2)cc1Oc1nccc(-c2cnn(C)c2)n1
InChIInChI=1S/C24H27FN8O2/c1-14-9-17(25)19(28-22(34)30-21-10-15(2)33(31-21)24(3,4)5)11-20(14)35-23-26-8-7-18(29-23)16-12-27-32(6)13-16/h7-13H,1-6H3,(H2,28,30,31,34)
InChIKeyLMYFWURKPFZVNE-UHFFFAOYSA-N
XLogP5.02
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The IUPAC name of 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) is 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea is Cc1cc(F)c(NC(=O)Nc2cc(C)n(C(C)(C)C)n2)cc1Oc1nccc(-c2cnn(C)c2)n1.
What is the InChIKey of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The InChIKey is LMYFWURKPFZVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-14-9-17(25)19(28-22(34)30-21-10-15(2)33(31-21)24(3,4)5)11-20(14)35-23-26-8-7-18(29-23)16-12-27-32(6)13-16/h7-13H,1-6H3,(H2,28,30,31,34).
What are the key properties of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea has a molecular weight of 478.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-methylpyrazol-3-yl)-3-[2-fluoro-4-methyl-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 25103740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).