About 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one
3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 22087014) has the molecular formula C34H33N7O2
and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one |
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| PubChem CID | 22087014 |
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| Molecular Formula | C34H33N7O2 |
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| Molecular Weight | 571.69 g/mol |
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| Exact Mass | 571.27 |
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| IUPAC Name | 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one |
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| SMILES | COc1ccc(-n2nc(Cn3ccnc3)c3nc(C)n(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1 |
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| InChI | InChI=1S/C34H33N7O2/c1-24-36-32-31(22-39-20-17-35-23-39)37-41(28-13-15-29(43-2)16-14-28)33(32)34(42)40(24)27-11-9-25(10-12-27)30-8-4-3-7-26(30)21-38-18-5-6-19-38/h3-4,7-17,20,23H,5-6,18-19,21-22H2,1-2H3 |
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| InChIKey | VPVYKOHZRXOPHE-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 83.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.69 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one (CID 22087014) is 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nc(Cn3ccnc3)c3nc(C)n(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VPVYKOHZRXOPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-24-36-32-31(22-39-20-17-35-23-39)37-41(28-13-15-29(43-2)16-14-28)33(32)34(42)40(24)27-11-9-25(10-12-27)30-8-4-3-7-26(30)21-38-18-5-6-19-38/h3-4,7-17,20,23H,5-6,18-19,21-22H2,1-2H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one?
3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 571.69 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)-5-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 22087014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).