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89446-70-8 | 2,4-Pyrimidinediamine, 5-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-
CAS No: 89446-70-8 Catalog No: AG0043EJ MDL No:
Product Description
Catalog Number:
AG0043EJ
Chemical Name:
2,4-Pyrimidinediamine, 5-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-
CAS Number:
89446-70-8
Molecular Formula:
C14H17N5
Molecular Weight:
255.3183
IUPAC Name:
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrimidine-2,4-diamine
InChI:
InChI=1S/C14H17N5/c15-13-12(7-17-14(16)18-13)9-19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H4,15,16,17,18)
InChI Key:
OVGRYWJAWJKQCZ-UHFFFAOYSA-N
SMILES:
Nc1ncc(c(n1)N)CN1CCc2c(C1)cccc2
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.148g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.325g/mol
Monoisotopic Mass:
255.148g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Novel dihydrofolate reductase inhibitors. Structure-based versus diversity-based library design and high-throughput synthesis and screening. | Journal of medicinal chemistry 20030605 |
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