About 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol
1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol (PubChem CID 86301638) has the molecular formula C22H24FN5O2
and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol.
Molecular Properties
| Compound Name | 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol |
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| PubChem CID | 86301638 |
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| Molecular Formula | C22H24FN5O2 |
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| Molecular Weight | 409.47 g/mol |
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| Exact Mass | 409.19 |
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| IUPAC Name | 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol |
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| SMILES | COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ncc21 |
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| InChI | InChI=1S/C22H24FN5O2/c1-30-10-4-9-28-14-17(20-18(23)12-26-21(24)27-20)16-11-15(25-13-19(16)28)5-8-22(29)6-2-3-7-22/h11-14,29H,2-4,6-7,9-10H2,1H3,(H2,24,26,27) |
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| InChIKey | PISAFVNXYAKLRU-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 99.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 409.47 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol (CID 86301638) is 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol is COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ncc21.
What is the InChIKey of 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is PISAFVNXYAKLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-30-10-4-9-28-14-17(20-18(23)12-26-21(24)27-20)16-11-15(25-13-19(16)28)5-8-22(29)6-2-3-7-22/h11-14,29H,2-4,6-7,9-10H2,1H3,(H2,24,26,27).
What are the key properties of 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol?
1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 409.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 86301638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).