4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-piperazinyl)propoxy]-3-quinolinecarbonitrile - CAS 380843-81-2
Catalog: |
BB055754 |
Product Name: |
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-piperazinyl)propoxy]-3-quinolinecarbonitrile |
CAS: |
380843-81-2 |
Synonyms: |
N-Desmethyl bosutinib; Bosutinib metabolite M5; 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile; 3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)6-methoxy-7-(3-(1-piperazinyl)propoxy)); 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-piperazinyl)propoxy]-3-quinolinecarbonitri; 4-Phenylamino-3-quinolinecarbonitrile deriv. 31e |
IUPAC Name: | 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile |
Molecular Weight: | 516.42 |
Molecular Formula: | C25H27Cl2N5O3 |
Canonical SMILES: | COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3Cl)Cl)OC)OCCCN4CCNCC4 |
InChI: | InChI=1S/C25H27Cl2N5O3/c1-33-22-13-21(18(26)11-19(22)27)31-25-16(14-28)15-30-20-12-24(23(34-2)10-17(20)25)35-9-3-6-32-7-4-29-5-8-32/h10-13,15,29H,3-9H2,1-2H3,(H,30,31) |
InChI Key: | WJNXCARNBUNEMQ-UHFFFAOYSA-N |
Storage: | -20°C, Inert atmosphere |
Complexity: | 706 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 515.1490951 |
Formal Charge: | 0 |
Heavy Atom Count: | 35 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 515.1490951 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 91.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.9 |
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