| CAS Number | 1857417-10-7 |
| Catalog Number | AG003ADG(AGN-PC-0WGG2V) |
| Chemical Name | 1H-Indole-2-carbonitrile, 6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]- |
| IUPAC Name | 6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
| InChI | InChI=1S/C27H25F3N8OS/c28-27(29,30)9-21-7-22-25(32-15-33-26(22)40-21)36-19-1-3-37(4-2-19)14-18-5-17-6-20(10-31)38(23(17)8-24(18)39)13-16-11-34-35-12-16/h5-8,11-12,15,19,39H,1-4,9,13-14H2,(H,34,35)(H,32,33,36) |
| InChI Key | QXLJOBRSTCFLMC-UHFFFAOYSA-N |
| MDL Number | MFCD30532690 |
| Molecular Formula | C27H25F3N8OS |
| Molecular Weight | 566.6006 |
| SMILES | OC1=C(C=C2C=C(N(C2=C1)CC=1C=NNC1)C#N)CN1CCC(CC1)NC=1C2=C(N=CN1)SC(=C2)CC(F)(F)F |
| Synonyms | 1-((1H-pyrazol-4-yl)methyl)-6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile,
MI-538,
MI-538,
1857417-10-7,
CHEMBL3781030,
SCHEMBL16156312,
KS-00001DH8,
BDBM50156122,
ZINC642815000,
CS-6431,
HY-19810,
J3.605.573A,
6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amin,
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| Complexity | 914 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 566.182413g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 566.6g/mol |
| Monoisotopic Mass | 566.182413g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 147Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
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Certificate of Analysis
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