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1380575-43-8 | 2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-, hydrochloride (1:2)
CAS No: 1380575-43-8 Catalog No: AG0017WX MDL No:
Product Description
Catalog Number:
AG0017WX
Chemical Name:
2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-, hydrochloride (1:2)
CAS Number:
1380575-43-8
Molecular Formula:
C28H38Cl3N5O3S
Molecular Weight:
631.0570
IUPAC Name:
5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;dihydrochloride
InChI:
InChI=1S/C28H36ClN5O3S.2ClH/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4;;/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34);2*1H
InChI Key:
WNCJOPLFICTLPT-UHFFFAOYSA-N
SMILES:
CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C.Cl.Cl
UNII:
08381UU98P
Properties
Complexity:
835
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
629.176g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
631.054g/mol
Monoisotopic Mass:
629.176g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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