About 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine
6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 157436515) has the molecular formula C21H18ClF2N5O3S
and a molecular weight of 493.92 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
Molecular Properties
| Compound Name | 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine |
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| PubChem CID | 157436515 |
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| Molecular Formula | C21H18ClF2N5O3S |
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| Molecular Weight | 493.92 g/mol |
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| Exact Mass | 493.08 |
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| IUPAC Name | 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine |
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| SMILES | CC(C)Oc1nc(-c2ccc(CS(=O)(=O)c3cc(Cl)ccc3F)c(F)c2)nc2n[nH]c(N)c12 |
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| InChI | InChI=1S/C21H18ClF2N5O3S/c1-10(2)32-21-17-18(25)28-29-20(17)26-19(27-21)11-3-4-12(15(24)7-11)9-33(30,31)16-8-13(22)5-6-14(16)23/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,29) |
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| InChIKey | BRDZMJWCGIUEPD-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 123.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.92 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 157436515) is 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine is CC(C)Oc1nc(-c2ccc(CS(=O)(=O)c3cc(Cl)ccc3F)c(F)c2)nc2n[nH]c(N)c12.
What is the InChIKey of 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is BRDZMJWCGIUEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3S/c1-10(2)32-21-17-18(25)28-29-20(17)26-19(27-21)11-3-4-12(15(24)7-11)9-33(30,31)16-8-13(22)5-6-14(16)23/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 493.92 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-3-fluorophenyl]-4-propan-2-yloxy-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 157436515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).