| CAS Number | 1270014-40-8 |
| Catalog Number | AG01EO8O(AGN-PC-3H469P) |
| Chemical Name | BTK IN-1 |
| IUPAC Name | 2-(3-chloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
| InChI | InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24) |
| InChI Key | SPSNKQVUYDXOGY-UHFFFAOYSA-N |
| MDL Number | MFCD26392358 |
| Molecular Formula | C19H21ClN6O |
| Molecular Weight | 384.8626 |
| SMILES | N1=CN=C(C2=C1NC=C2)N2CC(CCC2)NC(CNC2=CC(=CC=C2)Cl)=O |
| Synonyms | SNS-062,
1270014-40-8,
BTK IN-1,
2-(3-chloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide,
N-(1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-((3-chlorophenyl)amino)acetamide,
SCHEMBL1531443,
BCP20673,
EX-A1539,
CS-7707,
HY-101941,
SNS-062,1270014-40-8,N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-((3-chlorophenyl)amino)acetamide,SNS-062,SNK062,SNS 062,
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-chlorophenylamino)acetamide,
|
| Complexity | 509 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 384.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 384.868g/mol |
| Monoisotopic Mass | 384.147g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 85.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number