About N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide
N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide (PubChem CID 89154271) has the molecular formula C29H22F2N6O4S
and a molecular weight of 588.60 g/mol. Its IUPAC name is N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide |
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| PubChem CID | 89154271 |
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| Molecular Formula | C29H22F2N6O4S |
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| Molecular Weight | 588.60 g/mol |
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| Exact Mass | 588.14 |
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| IUPAC Name | N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide |
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| SMILES | CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21 |
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| InChI | InChI=1S/C29H22F2N6O4S/c1-15(27-22(16-6-3-8-18(30)12-16)26(38)23-20(31)10-5-11-21(23)41-27)37-29-24(28(32)33-14-34-29)25(35-37)17-7-4-9-19(13-17)36-42(2,39)40/h3-15,36H,1-2H3,(H2,32,33,34) |
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| InChIKey | TZTBDJWYNIKJMC-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 146.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.60 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide (CID 89154271) is N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21.
What is the InChIKey of N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide?
The InChIKey is TZTBDJWYNIKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O4S/c1-15(27-22(16-6-3-8-18(30)12-16)26(38)23-20(31)10-5-11-21(23)41-27)37-29-24(28(32)33-14-34-29)25(35-37)17-7-4-9-19(13-17)36-42(2,39)40/h3-15,36H,1-2H3,(H2,32,33,34).
What are the key properties of N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide?
N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide has a molecular weight of 588.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 89154271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).