1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C36H35N7O2 — CID 130315348

IUPAC1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C36H35N7O2/c1-4-5-11-26-23-33(43(42-26)27-17-15-24(2)16-18-27)40-36(44)39-31-19-20-32(29-13-8-7-12-28(29)31)45-34-21-22-37-35(41-34)38-30-14-9-6-10-25(30)3/h6-10,12-23H,4-5,11H2,1-3H3,(H,37,38,41)(H2,39,40,44)
InChIKeyOQFUWHZPZIUDIE-UHFFFAOYSA-N
MW597.72 g/mol
LogP8.95
Rot. Bonds10

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 130315348) has the molecular formula C36H35N7O2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID130315348
Molecular FormulaC36H35N7O2
Molecular Weight597.72 g/mol
Exact Mass597.29
IUPAC Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C36H35N7O2/c1-4-5-11-26-23-33(43(42-26)27-17-15-24(2)16-18-27)40-36(44)39-31-19-20-32(29-13-8-7-12-28(29)31)45-34-21-22-37-35(41-34)38-30-14-9-6-10-25(30)3/h6-10,12-23H,4-5,11H2,1-3H3,(H,37,38,41)(H2,39,40,44)
InChIKeyOQFUWHZPZIUDIE-UHFFFAOYSA-N
XLogP8.95
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315465
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 134427037
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581991
3-bromo-5-[[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 130207121
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 134427054
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
CID 71260579
1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 90004599
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 134468768
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide
CID 134427026
1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581972
1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
CID 90002041
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581995

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 130315348) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is OQFUWHZPZIUDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O2/c1-4-5-11-26-23-33(43(42-26)27-17-15-24(2)16-18-27)40-36(44)39-31-19-20-32(29-13-8-7-12-28(29)31)45-34-21-22-37-35(41-34)38-30-14-9-6-10-25(30)3/h6-10,12-23H,4-5,11H2,1-3H3,(H,37,38,41)(H2,39,40,44).
What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 597.72 g/mol, XLogP of 8.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 130315348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).