About [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46886410) has the molecular formula C27H30N8O2S
and a molecular weight of 530.66 g/mol. Its IUPAC name is [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 46886410 |
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| Molecular Formula | C27H30N8O2S |
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| Molecular Weight | 530.66 g/mol |
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| Exact Mass | 530.22 |
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| IUPAC Name | [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 |
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| InChI | InChI=1S/C27H30N8O2S/c1-17-21-23(25(34-10-12-37-13-11-34)32-24(31-21)20-15-29-27(28)30-16-20)38-22(17)18-4-3-5-19(14-18)26(36)35-8-6-33(2)7-9-35/h3-5,14-16H,6-13H2,1-2H3,(H2,28,29,30) |
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| InChIKey | NXFDDILCQZFXOX-UHFFFAOYSA-N |
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| XLogP | 2.93 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.66 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 46886410) is [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NXFDDILCQZFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-17-21-23(25(34-10-12-37-13-11-34)32-24(31-21)20-15-29-27(28)30-16-20)38-22(17)18-4-3-5-19(14-18)26(36)35-8-6-33(2)7-9-35/h3-5,14-16H,6-13H2,1-2H3,(H2,28,29,30).
What are the key properties of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 530.66 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46886410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).