About [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (PubChem CID 59608082) has the molecular formula C25H21N5O3S2
and a molecular weight of 503.61 g/mol. Its IUPAC name is [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.
Molecular Properties
| Compound Name | [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone |
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| PubChem CID | 59608082 |
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| Molecular Formula | C25H21N5O3S2 |
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| Molecular Weight | 503.61 g/mol |
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| Exact Mass | 503.11 |
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| IUPAC Name | [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone |
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| SMILES | Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21 |
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| InChI | InChI=1S/C25H21N5O3S2/c1-30-15-19(17-7-9-18(10-8-17)35(2,32)33)21-22(23(31)20-6-4-12-34-20)28-25(29-24(21)30)27-14-16-5-3-11-26-13-16/h3-13,15H,14H2,1-2H3,(H,27,28,29) |
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| InChIKey | WWECWFBWJOUYGQ-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 106.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.61 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (CID 59608082) is [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21.
What is the InChIKey of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is WWECWFBWJOUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c1-30-15-19(17-7-9-18(10-8-17)35(2,32)33)21-22(23(31)20-6-4-12-34-20)28-25(29-24(21)30)27-14-16-5-3-11-26-13-16/h3-13,15H,14H2,1-2H3,(H,27,28,29).
What are the key properties of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 503.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 59608082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).