| CAS Number | 1186195-62-9 |
| Catalog Number | AG008Y49(AGN-PC-0BLCNN) |
| Chemical Name | IKK 16 HCl |
| IUPAC Name | [4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride |
| InChI | InChI=1S/C28H29N5OS.ClH/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26;/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31);1H |
| InChI Key | XFVDIVQCZWDBCW-UHFFFAOYSA-N |
| MDL Number | MFCD09971091 |
| Molecular Formula | C28H30ClN5OS |
| Molecular Weight | 520.0887 |
| SMILES | Cl.O=C(N1CCC(CC1)N1CCCC1)C1=CC=C(NC2=NC=CC(=N2)C2=CC3=CC=CC=C3S2)C=C1 |
| Synonyms | 1186195-62-9,
IKK 16,
IKK-16,
IKK-16 HCl,
IKK 16 hydrochloride,
CTK8G0270,
AOB1285,
BCP08242,
AKOS024457154,
AC-30273,
J-003860,
[4-[(4-Benzo[b]thien-2-yl-2-pyrimidinyl)amino]phenyl][4-(1-pyrrolidinyl)-1-piperidinyl]-methanone hydrochloride,
N-(4-Pyrrolidin-1-yl-piperidin-1-yl)-[4-(4-benzo[b]thiophen-2-yl-pyrimidin-2-ylamino)phenyl]carboxamidehydrochloride,
IKK16,
XFVDIVQCZWDBCW-UHFFFAOYSA-N,
N-(4-Pyrrolidin-1-yl-piperidin-1-yl)-[4-(4-benzo[b]thiophen-2-yl-pyrimidin-2-ylamino)phenyl]carboxamide hydrochloride,
|
| Complexity | 702 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 519.186g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 520.092g/mol |
| Monoisotopic Mass | 519.186g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 89.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number