| CAS Number | 944342-90-9 |
| Catalog Number | AG01E5YR |
| Chemical Name | N4-[4-(Benzyloxy)-3-chlorophenyl]-5-[(E)-{[2-(morpholin-4-yl)ethoxy]imino}methyl]pyrimidine-4,6-diamine hydrochloride |
| IUPAC Name | 4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;hydrochloride |
| InChI | InChI=1S/C24H27ClN6O3.ClH/c25-21-14-19(6-7-22(21)33-16-18-4-2-1-3-5-18)30-24-20(23(26)27-17-28-24)15-29-34-13-10-31-8-11-32-12-9-31;/h1-7,14-15,17H,8-13,16H2,(H3,26,27,28,30);1H/b29-15+; |
| InChI Key | ZXKZRKQMKNRZNN-GZPZNDDGSA-N |
| MDL Number | MFCD12828762 |
| Molecular Formula | C24H28Cl2N6O3 |
| Molecular Weight | 519.4235 |
| SMILES | Cl.C(C1=CC=CC=C1)OC1=C(C=C(C=C1)NC1=NC=NC(=C1/C=N/OCCN1CCOCC1)N)Cl |
| Synonyms | JNJ 28871063 HYDROCHLORIDE,
944342-90-9,
JNJ28871063Hydrochloride,
SCHEMBL5007769,
SCHEMBL20214611,
AKOS024457573,
RT-013401,
5E-4-Amino-6-(4-benzyloxy-3-chlorophenylamino)pyrimidine-5-carboxaldehyde N-(2-morpholin-4-ylethyl) oxime hydrochloride,
ZXKZRKQMKNRZNN-GZPZNDDGSA-N,
944341-54-2,
|
| Complexity | 605 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 518.16g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 519.427g/mol |
| Monoisotopic Mass | 518.16g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number