About methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate
methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate (PubChem CID 158066150) has the molecular formula C24H26FN5O5S2
and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate.
Molecular Properties
| Compound Name | methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate |
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| PubChem CID | 158066150 |
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| Molecular Formula | C24H26FN5O5S2 |
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| Molecular Weight | 547.63 g/mol |
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| Exact Mass | 547.14 |
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| IUPAC Name | methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate |
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| SMILES | COC(=O)c1csc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC.O |
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| InChI | InChI=1S/C24H24FN5O4S2.H2O/c1-33-20-16(23(31)34-2)11-35-24(20)36(32)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22;/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28);1H2 |
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| InChIKey | MPAKANFTJIGBBX-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 152.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.63 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate?
The IUPAC name of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate (CID 158066150) is methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate.
What is the SMILES notation for methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate?
The canonical SMILES for methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate is COC(=O)c1csc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC.O.
What is the InChIKey of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate?
The InChIKey is MPAKANFTJIGBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S2.H2O/c1-33-20-16(23(31)34-2)11-35-24(20)36(32)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22;/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28);1H2.
What are the key properties of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate?
methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate has a molecular weight of 547.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate is sourced from PubChem (CID 158066150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).