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1447605-97-1 | 2,4-Pyrimidinediamine, 5-chloro-N2-[(4-fluorophenyl)methyl]-N4-[5-(1-methylethoxy)-1H-pyrazol-3-yl]-
CAS No: 1447605-97-1 Catalog No: AG001K49 MDL No:
Product Description
Catalog Number:
AG001K49
Chemical Name:
2,4-Pyrimidinediamine, 5-chloro-N2-[(4-fluorophenyl)methyl]-N4-[5-(1-methylethoxy)-1H-pyrazol-3-yl]-
CAS Number:
1447605-97-1
Molecular Formula:
C17H18ClFN6O
Molecular Weight:
376.8158
IUPAC Name:
5-chloro-2-N-[(4-fluorophenyl)methyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
InChI:
InChI=1S/C17H18ClFN6O/c1-10(2)26-15-7-14(24-25-15)22-16-13(18)9-21-17(23-16)20-8-11-3-5-12(19)6-4-11/h3-7,9-10H,8H2,1-2H3,(H3,20,21,22,23,24,25)
InChI Key:
BMSPVRYVSBMROW-UHFFFAOYSA-N
SMILES:
CC(Oc1[nH]nc(c1)Nc1nc(ncc1Cl)NCc1ccc(cc1)F)C
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.121g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
376.82g/mol
Monoisotopic Mass:
376.121g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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