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1291074-87-7

1291074-87-7 | 4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)-, (2S,3S)-2,3-dihydroxybutanedioate (1:?)

CAS No: 1291074-87-7 Catalog No: AG000YUG MDL No:MFCD18633211

Product Description

Catalog Number:
AG000YUG
Chemical Name:
4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)-, (2S,3S)-2,3-dihydroxybutanedioate (1:?)
CAS Number:
1291074-87-7
Molecular Formula:
C25H31N7O6
Molecular Weight:
525.5569
MDL Number:
MFCD18633211
IUPAC Name:
(2R,3R)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
InChI:
InChI=1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.1/s1
InChI Key:
KGWWHPZQLVVAPT-STTJLUEPSA-N
SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)O)O.CN1CCN(CC1)c1nc(C=Cc2ccccc2)nc(c1)Nc1n[nH]c(c1)C
UNII:
KXQ762CQTH

Properties

Complexity:
633  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
1  
Exact Mass:
525.234g/mol
Formal Charge:
0
Heavy Atom Count:
38  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
525.566g/mol
Monoisotopic Mass:
525.234g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
188A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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