About (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
(2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 71558906) has the molecular formula C27H31N5O2S
and a molecular weight of 489.65 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
Molecular Properties
| Compound Name | (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol |
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| PubChem CID | 71558906 |
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| Molecular Formula | C27H31N5O2S |
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| Molecular Weight | 489.65 g/mol |
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| Exact Mass | 489.22 |
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| IUPAC Name | (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol |
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| SMILES | OCCN1CCN(Cc2ccc(-c3cc4c(N[C@H](CO)c5ccccc5)ncnc4s3)cc2)CC1 |
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| InChI | InChI=1S/C27H31N5O2S/c33-15-14-31-10-12-32(13-11-31)17-20-6-8-22(9-7-20)25-16-23-26(28-19-29-27(23)35-25)30-24(18-34)21-4-2-1-3-5-21/h1-9,16,19,24,33-34H,10-15,17-18H2,(H,28,29,30)/t24-/m1/s1 |
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| InChIKey | KFXGCMOQRGMXNN-XMMPIXPASA-N |
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| XLogP | 3.61 |
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| TPSA | 84.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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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 | 489.65 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 71558906) is (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is OCCN1CCN(Cc2ccc(-c3cc4c(N[C@H](CO)c5ccccc5)ncnc4s3)cc2)CC1.
What is the InChIKey of (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is KFXGCMOQRGMXNN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-15-14-31-10-12-32(13-11-31)17-20-6-8-22(9-7-20)25-16-23-26(28-19-29-27(23)35-25)30-24(18-34)21-4-2-1-3-5-21/h1-9,16,19,24,33-34H,10-15,17-18H2,(H,28,29,30)/t24-/m1/s1.
What are the key properties of (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 489.65 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 71558906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).