About 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 68926187) has the molecular formula C30H41N7O
and a molecular weight of 515.71 g/mol. Its IUPAC name is 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile |
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| PubChem CID | 68926187 |
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| Molecular Formula | C30H41N7O |
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| Molecular Weight | 515.71 g/mol |
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| Exact Mass | 515.34 |
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| IUPAC Name | 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile |
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| SMILES | CC(C)Cn1c(CN2CCC(c3cccc(OCCN4CCN(C)CC4)c3)CC2)cc2cnc(C#N)nc21 |
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| InChI | InChI=1S/C30H41N7O/c1-23(2)21-37-27(17-26-20-32-29(19-31)33-30(26)37)22-36-9-7-24(8-10-36)25-5-4-6-28(18-25)38-16-15-35-13-11-34(3)12-14-35/h4-6,17-18,20,23-24H,7-16,21-22H2,1-3H3 |
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| InChIKey | GIGXDLIAJGQRAQ-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 73.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 515.71 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 68926187) is 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)Cn1c(CN2CCC(c3cccc(OCCN4CCN(C)CC4)c3)CC2)cc2cnc(C#N)nc21.
What is the InChIKey of 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is GIGXDLIAJGQRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O/c1-23(2)21-37-27(17-26-20-32-29(19-31)33-30(26)37)22-36-9-7-24(8-10-36)25-5-4-6-28(18-25)38-16-15-35-13-11-34(3)12-14-35/h4-6,17-18,20,23-24H,7-16,21-22H2,1-3H3.
What are the key properties of 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 515.71 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 68926187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).