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815587-04-3 | Ethanesulfonic acid, compd. with ethyl[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamate
CAS No: 815587-04-3 Catalog No: AG0051PE MDL No:
Product Description
Catalog Number:
AG0051PE
Chemical Name:
Ethanesulfonic acid, compd. with ethyl[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamate
CAS Number:
815587-04-3
Molecular Formula:
C17H23FN4O5S
Molecular Weight:
414.4517
IUPAC Name:
[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]-ethylcarbamic acid;ethanesulfonic acid
InChI:
InChI=1S/C15H17FN4O2.C2H6O3S/c1-2-20(15(21)22)12-7-8-13(19-14(12)17)18-9-10-3-5-11(16)6-4-10;1-2-6(3,4)5/h3-8H,2,9H2,1H3,(H,21,22)(H3,17,18,19);2H2,1H3,(H,3,4,5)
InChI Key:
SREVVGNVMGVWHQ-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)O.CCN(c1ccc(nc1N)NCc1ccc(cc1)F)C(=O)O
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.137g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
414.452g/mol
Monoisotopic Mass:
414.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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