| CAS Number | 1228445-38-2 |
| Catalog Number | AG009YYN(AGN-PC-07NGRO) |
| Chemical Name | Pyrintegrin |
| IUPAC Name | N-(cyclopropylmethyl)-4-[[4-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide |
| InChI | InChI=1S/C23H25N5O3S/c29-19-7-10-21-17(14-19)2-1-13-28(21)22-11-12-24-23(27-22)26-18-5-8-20(9-6-18)32(30,31)25-15-16-3-4-16/h5-12,14,16,25,29H,1-4,13,15H2,(H,24,26,27) |
| InChI Key | QRJTZIJWDLJKQO-UHFFFAOYSA-N |
| MDL Number | MFCD25976569 |
| Molecular Formula | C23H25N5O3S |
| Molecular Weight | 451.5413 |
| SMILES | C1(CC1)CNS(=O)(=O)C1=CC=C(C=C1)NC1=NC=CC(=N1)N1CCCC2=CC(=CC=C12)O |
| Synonyms | pyrintegrin,
Pyrintegrin,
1228445-38-2,
SCHEMBL901103,
QRJTZIJWDLJKQO-UHFFFAOYSA-N,
BCP19679,
ZINC98052701,
AKOS024458446,
NCGC00370759-04,
A12876,
J-004867,
N-(cyclopropylmethyl)-4-(4-(6-hydroxy-3,4-dihydroquinolin-1(2H)-yl)pyrimidin-2-ylamino)benzenesulfonamide,
N-(Cyclopropylmethyl)-4-[[4-(3,4-dihydro-6-hydroxy-1(2H)-quinolinyl)-2-pyrimidinyl]amino]benzenesulfonamide,
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| Complexity | 720 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 451.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 451.545g/mol |
| Monoisotopic Mass | 451.168g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number