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285983-72-4 | UREA, N-[3-(1,1-DIMETHYLETHYL)-1-(4-METHYLPHENYL)-1H-PYRAZOL-5-YL]-N'-[4-[2-(1-PIPERIDINYL)ETHOXY]-1-NAPHTHALENYL]-
CAS No: 285983-72-4 Catalog No: AG002VTA MDL No:
Product Description
Catalog Number:
AG002VTA
Chemical Name:
UREA, N-[3-(1,1-DIMETHYLETHYL)-1-(4-METHYLPHENYL)-1H-PYRAZOL-5-YL]-N'-[4-[2-(1-PIPERIDINYL)ETHOXY]-1-NAPHTHALENYL]-
CAS Number:
285983-72-4
Molecular Formula:
C32H39N5O2
Molecular Weight:
525.6844
IUPAC Name:
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea
InChI:
InChI=1S/C32H39N5O2/c1-23-12-14-24(15-13-23)37-30(22-29(35-37)32(2,3)4)34-31(38)33-27-16-17-28(26-11-7-6-10-25(26)27)39-21-20-36-18-8-5-9-19-36/h6-7,10-17,22H,5,8-9,18-21H2,1-4H3,(H2,33,34,38)
InChI Key:
RTGVWXYTMRGERL-UHFFFAOYSA-N
SMILES:
O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCCCC1
Properties
Complexity:
773
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.31g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
525.697g/mol
Monoisotopic Mass:
525.31g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of the p38alpha MAP kinase inhibitor 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)naph- thalen-1-yl]urea (BIRB 796). | Journal of medicinal chemistry 20031023 |
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