| CAS Number | 1702816-75-8 |
| Catalog Number | AG01EO9Y(AGN-PC-3H46B3) |
| Chemical Name | PI3Kδ-IN-2 |
| IUPAC Name | N-[5-[6-fluoro-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylquinazolin-4-yl]-2-methoxypyridin-3-yl]methanesulfonamide |
| InChI | InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 |
| InChI Key | NVWKNQGHVMMAJW-UHFFFAOYSA-N |
| MDL Number | MFCD31544346 |
| Molecular Formula | C28H37FN6O5S |
| Molecular Weight | 588.6940 |
| SMILES | O=S(=O)(NC1=CC(=CN=C1OC)C=2N=C(N=C3C2C=C(F)C=C3CN4CCC(CC4)C(O)(C)C)N5CCOCC5)C |
| UNII | 05HYK3CV9N |
| Synonyms | PI3K|A-IN-2,
pi3Kdelta-IN-2,
1702816-75-8,
PI3K| currency-IN-2,
UNII-05HYK3CV9N,
05HYK3CV9N,
SCHEMBL18032489,
US9656996, Compound 10,
BDBM309960,
BCP20830,
EX-A1436,
PI3K(c)(1/2)-IN-2,
CS-6973,
HY-102031,
Methanesulfonamide, N-(5-(6-fluoro-8-((4-(1-hydroxy-1-methylethyl)-1-piperidinyl)methyl)-2-(4-morpholinyl)-4-quinazolinyl)-2-methoxy-3-pyridinyl)-,
N-(5-(6-Fluoro-8-((4-(2-hydroxypropan-2-yl) piperidin-1-yl)methyl)-2-morpholinoquinazolin-4-yl)-2-methoxypyridin-3-)methanesulfonamide,
PI3K(delta)-IN-2,
|
| Complexity | 958 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 588.253g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 588.699g/mol |
| Monoisotopic Mass | 588.253g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 138A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number