About 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067158) has the molecular formula C26H25BrN6S2
and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine |
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| PubChem CID | 21067158 |
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| Molecular Formula | C26H25BrN6S2 |
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| Molecular Weight | 565.57 g/mol |
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| Exact Mass | 564.08 |
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| IUPAC Name | 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine |
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| SMILES | Brc1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4ccc(-c5cccs5)s4)CC3)nc12 |
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| InChI | InChI=1S/C26H25BrN6S2/c27-21-16-30-33-25(29-15-18-3-1-9-28-14-18)13-22(31-26(21)33)19-7-10-32(11-8-19)17-20-5-6-24(35-20)23-4-2-12-34-23/h1-6,9,12-14,16,19,29H,7-8,10-11,15,17H2 |
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| InChIKey | FSJXORYDYSQEMR-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 58.35 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.57 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067158) is 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4ccc(-c5cccs5)s4)CC3)nc12.
What is the InChIKey of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FSJXORYDYSQEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6S2/c27-21-16-30-33-25(29-15-18-3-1-9-28-14-18)13-22(31-26(21)33)19-7-10-32(11-8-19)17-20-5-6-24(35-20)23-4-2-12-34-23/h1-6,9,12-14,16,19,29H,7-8,10-11,15,17H2.
What are the key properties of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 565.57 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).