| CAS Number | 1139875-74-3 |
| Catalog Number | AG01EPMI(AGN-PC-3H470C) |
| Chemical Name | [2-chloro-4-[[4-(2-thienyl)-2-pyrimidinyl]amino]phenyl](4-methyl-1-piperazinyl)-,methanone |
| IUPAC Name | [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone |
| InChI | InChI=1S/C20H20ClN5OS/c1-25-8-10-26(11-9-25)19(27)15-5-4-14(13-16(15)21)23-20-22-7-6-17(24-20)18-3-2-12-28-18/h2-7,12-13H,8-11H2,1H3,(H,22,23,24) |
| InChI Key | CLDIUVXCUVQLGD-UHFFFAOYSA-N |
| MDL Number | MFCD30724982 |
| Molecular Formula | C20H20ClN5OS |
| Molecular Weight | 413.9237 |
| SMILES | ClC1=C(C=CC(=C1)NC1=NC=CC(=N1)C=1SC=CC1)C(=O)N1CCN(CC1)C |
| Synonyms | SCHEMBL2842341,
CLDIUVXCUVQLGD-UHFFFAOYSA-N,
ZINC95911067,
NCGC00387786-01,
(2-chloro-4-(4-(thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-methylpiperazin-1-yl)methanone,
[2-chloro-4-[[4-(2-thienyl)-2-pyrimidinyl]amino]phenyl](4-methyl-1-piperazinyl)-,methanone,
1139875-74-3,
|
| Complexity | 533 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 413.108g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 413.924g/mol |
| Monoisotopic Mass | 413.108g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 89.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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