| CAS Number | 1101810-02-9 |
| Catalog Number | AG01EPQM(AGN-PC-3H4724) |
| Chemical Name | N-[4-[4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)-thiourea |
| IUPAC Name | 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea |
| InChI | InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1 |
| InChI Key | JWGVUDPAMQEIJU-INIZCTEOSA-N |
| MDL Number | MFCD28411426 |
| Molecular Formula | C24H31N5O4S2 |
| Molecular Weight | 517.6640 |
| SMILES | S=C(NCCO)NC(C=C1)=CC=C1C2=NC(C3(CC3)S(C4CC4)(=O)=O)=CC(N5CCOC[C@@H]5C)=N2 |
| Synonyms | 1-(4-(4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl)phenyl)-3-(2-hydroxyethyl)thiourea,
AZD3147,
1101810-02-9,
AZD 3147,
AZD-3147,
CHEMBL3410672,
AZD3147,
SCHEMBL3926049,
BCP24240,
EX-A1597,
BDBM50072961,
AKOS027470230,
ZINC147632641,
SB18923,
1-(2-Hydroxyethyl)-3-[4-[4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholino]-2-pyrimidinyl]phenyl]thiourea,
N-[4-[4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)-thiourea,
N-[4-[4-[1-(Cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)thiourea,
JWGVUDPAMQEIJU-INIZCTEOSA-N,
|
| Complexity | 853 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 517.182g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 517.663g/mol |
| Monoisotopic Mass | 517.182g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 157A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number