| CAS Number | 1702809-17-3 |
| Catalog Number | AG01E2PM |
| Chemical Name | THZ531 |
| IUPAC Name | (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide |
| InChI | InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1 |
| InChI Key | RUBYHLPRZRMTJO-MOVYNIQHSA-N |
| MDL Number | MFCD31563595 |
| Molecular Formula | C30H32ClN7O2 |
| Molecular Weight | 558.0738 |
| SMILES | Clc1c(c2c3c([nH]c2)cccc3)nc(nc1)N[C@H]1CN(C(=O)c2ccc(cc2)NC(=O)/C=C/CN(C)C)CCC1 |
| Synonyms | N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide,
THZ531,
THZ531,
THZ-531,
1702809-17-3,
(R,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide,
SCHEMBL16655248,
SCHEMBL16655252,
CHEBI:143122,
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide,
BCP28996,
EX-A1532,
SB18810,
HY-103618,
CS-0015451,
J3.623.785F,
(2E)-N-(4-{[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl]carbonyl}phenyl)-4-(dimethylamino)but-2-enamide,
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| Complexity | 880 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 557.231g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 558.083g/mol |
| Monoisotopic Mass | 557.231g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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