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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Related Compounds

N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 9604955
3-(dimethylamino)-N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]propanamide
CID 9604957
N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-methoxypyrazolo[1,5-a]pyridin-7-amine
CID 10277876
1-(2-(2-chloropyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 17751188
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CID 59151869
1-(2-(2-morpholinopyrimidin-4-yloxy)-3-methyl-5-fluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151884
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-fluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151928
N-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555956
2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129140002
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CID 91895693

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).