About [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone
[4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone (PubChem CID 174239244) has the molecular formula C20H24IN7O2
and a molecular weight of 521.36 g/mol. Its IUPAC name is [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone |
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| PubChem CID | 174239244 |
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| Molecular Formula | C20H24IN7O2 |
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| Molecular Weight | 521.36 g/mol |
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| Exact Mass | 521.10 |
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| IUPAC Name | [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone |
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| SMILES | Cc1oc2ncnc(NC3(CI)CC3)c2c1C(=O)N1CCC(c2cn(C)nn2)CC1 |
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| InChI | InChI=1S/C20H24IN7O2/c1-12-15(16-17(22-11-23-18(16)30-12)24-20(10-21)5-6-20)19(29)28-7-3-13(4-8-28)14-9-27(2)26-25-14/h9,11,13H,3-8,10H2,1-2H3,(H,22,23,24) |
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| InChIKey | JLQBOWBTAACOKK-UHFFFAOYSA-N |
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| XLogP | 3.06 |
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| TPSA | 101.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.36 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone (CID 174239244) is [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone is Cc1oc2ncnc(NC3(CI)CC3)c2c1C(=O)N1CCC(c2cn(C)nn2)CC1.
What is the InChIKey of [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is JLQBOWBTAACOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN7O2/c1-12-15(16-17(22-11-23-18(16)30-12)24-20(10-21)5-6-20)19(29)28-7-3-13(4-8-28)14-9-27(2)26-25-14/h9,11,13H,3-8,10H2,1-2H3,(H,22,23,24).
What are the key properties of [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone?
[4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 521.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(iodomethyl)cyclopropyl]amino]-6-methylfuro[2,3-d]pyrimidin-5-yl]-[4-(1-methyltriazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 174239244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).