| CAS Number | 1017606-66-4 |
| Catalog Number | AG008THE(AGN-PC-0WQZ2O) |
| Chemical Name | Thieno[3,2-d]pyriMidin-4-aMine, N-[(1S)-2-[4-[(3,4-dichlorophenyl)sulfonyl]-1-piperazinyl]-1-Methylethyl]-7-Methyl- |
| IUPAC Name | N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine |
| InChI | InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1 |
| InChI Key | BPRNMVDTWIHULJ-AWEZNQCLSA-N |
| MDL Number | MFCD28716107 |
| Molecular Formula | C20H23Cl2N5O2S2 |
| Molecular Weight | 500.4649 |
| SMILES | ClC1=CC=C(S(N2CCN(C[C@H](C)NC3=NC=NC4=C3SC=C4C)CC2)(=O)=O)C=C1Cl |
| Synonyms | LPA2 antagonist 1,
1017606-66-4,
CHEMBL256470,
BCP11072,
BDBM50373826,
MFCD25976928,
ZINC29126798,
CS-3103,
NCGC00390601-01,
HY-18075,
Thieno[3,2-d]pyriMidin-4-aMine, N-[(1S)-2-[4-[(3,4-dichlorophenyl)sulfonyl]-1-piperazinyl]-1-Methylethyl]-7-Methyl-,
|
| Complexity | 704 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 499.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 500.457g/mol |
| Monoisotopic Mass | 499.067g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number