About 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide
7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 89395490) has the molecular formula C23H23IN6O2
and a molecular weight of 542.38 g/mol. Its IUPAC name is 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide |
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| PubChem CID | 89395490 |
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| Molecular Formula | C23H23IN6O2 |
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| Molecular Weight | 542.38 g/mol |
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| Exact Mass | 542.09 |
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| IUPAC Name | 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide |
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| SMILES | COCc1ccnc(-c2ccnc(Nc3cc(CI)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1 |
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| InChI | InChI=1S/C23H23IN6O2/c1-30(2)22(31)20-11-15-9-17(10-16(12-24)21(15)28-20)27-23-26-7-5-18(29-23)19-8-14(13-32-3)4-6-25-19/h4-11,28H,12-13H2,1-3H3,(H,26,27,29) |
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| InChIKey | WFMCURBJCUPLFA-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 96.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.38 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide (CID 89395490) is 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide is COCc1ccnc(-c2ccnc(Nc3cc(CI)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1.
What is the InChIKey of 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is WFMCURBJCUPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN6O2/c1-30(2)22(31)20-11-15-9-17(10-16(12-24)21(15)28-20)27-23-26-7-5-18(29-23)19-8-14(13-32-3)4-6-25-19/h4-11,28H,12-13H2,1-3H3,(H,26,27,29).
What are the key properties of 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 542.38 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 89395490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).