About 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile
4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile (PubChem CID 24937764) has the molecular formula C29H34N6O2S
and a molecular weight of 530.70 g/mol. Its IUPAC name is 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile.
Molecular Properties
| Compound Name | 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile |
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| PubChem CID | 24937764 |
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| Molecular Formula | C29H34N6O2S |
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| Molecular Weight | 530.70 g/mol |
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| Exact Mass | 530.25 |
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| IUPAC Name | 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile |
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| SMILES | COCCC1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cc(C#N)cc5[nH]ccc45)nc3c2C)CC1 |
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| InChI | InChI=1S/C29H34N6O2S/c1-19-25(18-34-8-4-20(5-9-34)6-12-36-2)38-27-26(19)32-28(33-29(27)35-10-13-37-14-11-35)23-15-21(17-30)16-24-22(23)3-7-31-24/h3,7,15-16,20,31H,4-6,8-14,18H2,1-2H3 |
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| InChIKey | UTJRCRFYRFTMIC-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 90.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.70 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile (CID 24937764) is 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile is COCCC1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cc(C#N)cc5[nH]ccc45)nc3c2C)CC1.
What is the InChIKey of 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile?
The InChIKey is UTJRCRFYRFTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-19-25(18-34-8-4-20(5-9-34)6-12-36-2)38-27-26(19)32-28(33-29(27)35-10-13-37-14-11-35)23-15-21(17-30)16-24-22(23)3-7-31-24/h3,7,15-16,20,31H,4-6,8-14,18H2,1-2H3.
What are the key properties of 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile?
4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile has a molecular weight of 530.70 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 24937764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).