N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
C78H54F11N17O6S6 — CID 163925794
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4cncc(F)c4)sc3-c3ccnc(N)n3)c2F)c1F
InChIInChI=1S/C27H20F3N5O2S2.C26H18F4N6O2S2.C25H16F4N6O2S2/c1-15-11-12-18(28)25(21(15)29)39(36,37)35-19-10-6-9-17(22(19)30)23-24(20-13-14-32-27(31-2)33-20)38-26(34-23)16-7-4-3-5-8-16;1-13-6-7-17(28)24(20(13)29)40(37,38)36-18-5-3-4-16(21(18)30)22-23(19-8-9-33-26(31-2)34-19)39-25(35-22)14-10-15(27)12-32-11-14;1-12-5-6-16(27)23(19(12)28)39(36,37)35-17-4-2-3-15(20(17)29)21-22(18-7-8-32-25(30)33-18)38-24(34-21)13-9-14(26)11-31-10-13/h3-14,35H,1-2H3,(H,31,32,33);3-12,36H,1-2H3,(H,31,33,34);2-11,35H,1H3,(H2,30,32,33)
InChIKeyREIXCYSLXNUYSJ-UHFFFAOYSA-N
MW1726.78 g/mol
LogP18.12
Rot. Bonds20
About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 163925794) has the molecular formula C78H54F11N17O6S6 and a molecular weight of 1726.78 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide |
|---|---|
| PubChem CID | 163925794 |
| Molecular Formula | C78H54F11N17O6S6 |
| Molecular Weight | 1726.78 g/mol |
| Exact Mass | 1725.26 |
| IUPAC Name | N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide |
| SMILES | CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4cncc(F)c4)sc3-c3ccnc(N)n3)c2F)c1F |
| InChI | InChI=1S/C27H20F3N5O2S2.C26H18F4N6O2S2.C25H16F4N6O2S2/c1-15-11-12-18(28)25(21(15)29)39(36,37)35-19-10-6-9-17(22(19)30)23-24(20-13-14-32-27(31-2)33-20)38-26(34-23)16-7-4-3-5-8-16;1-13-6-7-17(28)24(20(13)29)40(37,38)36-18-5-3-4-16(21(18)30)22-23(19-8-9-33-26(31-2)34-19)39-25(35-22)14-10-15(27)12-32-11-14;1-12-5-6-16(27)23(19(12)28)39(36,37)35-17-4-2-3-15(20(17)29)21-22(18-7-8-32-25(30)33-18)38-24(34-21)13-9-14(26)11-31-10-13/h3-14,35H,1-2H3,(H,31,32,33);3-12,36H,1-2H3,(H,31,33,34);2-11,35H,1H3,(H2,30,32,33) |
| InChIKey | REIXCYSLXNUYSJ-UHFFFAOYSA-N |
| XLogP | 18.12 |
| TPSA | 330.38 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1726.78 |
| LogP ≤ 5 | 18.12 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (CID 163925794) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4cncc(F)c4)sc3-c3ccnc(N)n3)c2F)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
The InChIKey is REIXCYSLXNUYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S2.C26H18F4N6O2S2.C25H16F4N6O2S2/c1-15-11-12-18(28)25(21(15)29)39(36,37)35-19-10-6-9-17(22(19)30)23-24(20-13-14-32-27(31-2)33-20)38-26(34-23)16-7-4-3-5-8-16;1-13-6-7-17(28)24(20(13)29)40(37,38)36-18-5-3-4-16(21(18)30)22-23(19-8-9-33-26(31-2)34-19)39-25(35-22)14-10-15(27)12-32-11-14;1-12-5-6-16(27)23(19(12)28)39(36,37)35-17-4-2-3-15(20(17)29)21-22(18-7-8-32-25(30)33-18)38-24(34-21)13-9-14(26)11-31-10-13/h3-14,35H,1-2H3,(H,31,32,33);3-12,36H,1-2H3,(H,31,33,34);2-11,35H,1H3,(H2,30,32,33).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 1726.78 g/mol, XLogP of 18.12, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 163925794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163925794 — identifiers, structure, computed properties (public domain)
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