About [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70692099) has the molecular formula C23H31N7O2
and a molecular weight of 437.55 g/mol. Its IUPAC name is [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 70692099 |
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| Molecular Formula | C23H31N7O2 |
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| Molecular Weight | 437.55 g/mol |
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| Exact Mass | 437.25 |
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| IUPAC Name | [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1 |
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| InChI | InChI=1S/C23H31N7O2/c1-27-7-9-29(10-8-27)22(32)20-12-17(14-28(20)2)25-23-24-13-16-11-19(15-31)30(21(16)26-23)18-5-3-4-6-18/h11-14,18,31H,3-10,15H2,1-2H3,(H,24,25,26) |
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| InChIKey | FGBBAYDBFFBOCR-UHFFFAOYSA-N |
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| XLogP | 2.51 |
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| TPSA | 91.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 437.55 |
| LogP ≤ 5 | 2.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70692099) is [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FGBBAYDBFFBOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-27-7-9-29(10-8-27)22(32)20-12-17(14-28(20)2)25-23-24-13-16-11-19(15-31)30(21(16)26-23)18-5-3-4-6-18/h11-14,18,31H,3-10,15H2,1-2H3,(H,24,25,26).
What are the key properties of [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 437.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70692099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).