About 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118346939) has the molecular formula C22H30N8O2S2
and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine |
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| PubChem CID | 118346939 |
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| Molecular Formula | C22H30N8O2S2 |
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| Molecular Weight | 502.67 g/mol |
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| Exact Mass | 502.19 |
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| IUPAC Name | 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine |
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| SMILES | Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12 |
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| InChI | InChI=1S/C22H30N8O2S2/c1-15-17(12-24-21(23)25-15)19-20-18(26-22(27-19)29-6-4-3-5-7-29)16(14-33-20)13-28-8-10-30(11-9-28)34(2,31)32/h12,14H,3-11,13H2,1-2H3,(H2,23,24,25) |
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| InChIKey | DCUBRFXIQANOJO-UHFFFAOYSA-N |
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| XLogP | 2.11 |
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| TPSA | 121.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.67 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118346939) is 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12.
What is the InChIKey of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is DCUBRFXIQANOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2S2/c1-15-17(12-24-21(23)25-15)19-20-18(26-22(27-19)29-6-4-3-5-7-29)16(14-33-20)13-28-8-10-30(11-9-28)34(2,31)32/h12,14H,3-11,13H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 502.67 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118346939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).