About 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631400) has the molecular formula C24H25FN6O2
and a molecular weight of 448.50 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 92631400 |
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| Molecular Formula | C24H25FN6O2 |
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| Molecular Weight | 448.50 g/mol |
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| Exact Mass | 448.20 |
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| IUPAC Name | 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | Cc1nc([C@@H]2CCCN2C(=O)Cn2cccn2)nc2c1CC(=O)N2CCc1ccccc1F |
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| InChI | InChI=1S/C24H25FN6O2/c1-16-18-14-21(32)31(13-9-17-6-2-3-7-19(17)25)24(18)28-23(27-16)20-8-4-12-30(20)22(33)15-29-11-5-10-26-29/h2-3,5-7,10-11,20H,4,8-9,12-15H2,1H3/t20-/m0/s1 |
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| InChIKey | QIRBOTKGLBSYMY-FQEVSTJZSA-N |
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| XLogP | 2.62 |
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| TPSA | 84.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 448.50 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631400) is 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCN2C(=O)Cn2cccn2)nc2c1CC(=O)N2CCc1ccccc1F.
What is the InChIKey of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QIRBOTKGLBSYMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-16-18-14-21(32)31(13-9-17-6-2-3-7-19(17)25)24(18)28-23(27-16)20-8-4-12-30(20)22(33)15-29-11-5-10-26-29/h2-3,5-7,10-11,20H,4,8-9,12-15H2,1H3/t20-/m0/s1.
What are the key properties of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 448.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).