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1310746-10-1 | Urea, N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]-N-methyl-, phosphate (1:1)
CAS No: 1310746-10-1 Catalog No: AG000VHN MDL No:
Product Description
Catalog Number:
AG000VHN
Chemical Name:
Urea, N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]-N-methyl-, phosphate (1:1)
CAS Number:
1310746-10-1
Molecular Formula:
C26H34Cl2N7O7P
Molecular Weight:
658.4706
IUPAC Name:
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;phosphoric acid
InChI:
InChI=1S/C26H31Cl2N7O3.H3O4P/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28;1-5(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);(H3,1,2,3,4)
InChI Key:
GUQNHCGYHLSITB-UHFFFAOYSA-N
SMILES:
OP(=O)(O)O.CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)N(C(=O)Nc1c(Cl)c(OC)cc(c1Cl)OC)C
UNII:
58BH47BV6S
Properties
Complexity:
773
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
657.163g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
658.474g/mol
Monoisotopic Mass:
657.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase. | Journal of medicinal chemistry 20111027 |
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