About 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142967877) has the molecular formula C30H31FN6S
and a molecular weight of 526.69 g/mol. Its IUPAC name is 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 142967877 |
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| Molecular Formula | C30H31FN6S |
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| Molecular Weight | 526.69 g/mol |
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| Exact Mass | 526.23 |
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| IUPAC Name | 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | CN(C)c1ccc2c(SNc3ccc(-c4cn(C5CCCCC5)c5ncnc(N)c45)cc3F)cccc2c1 |
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| InChI | InChI=1S/C30H31FN6S/c1-36(2)22-12-13-23-19(15-22)7-6-10-27(23)38-35-26-14-11-20(16-25(26)31)24-17-37(21-8-4-3-5-9-21)30-28(24)29(32)33-18-34-30/h6-7,10-18,21,35H,3-5,8-9H2,1-2H3,(H2,32,33,34) |
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| InChIKey | HTCKFXHEWLQSEB-UHFFFAOYSA-N |
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| XLogP | 7.66 |
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| TPSA | 72.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.69 |
| LogP ≤ 5 | 7.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 142967877) is 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CN(C)c1ccc2c(SNc3ccc(-c4cn(C5CCCCC5)c5ncnc(N)c45)cc3F)cccc2c1.
What is the InChIKey of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HTCKFXHEWLQSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6S/c1-36(2)22-12-13-23-19(15-22)7-6-10-27(23)38-35-26-14-11-20(16-25(26)31)24-17-37(21-8-4-3-5-9-21)30-28(24)29(32)33-18-34-30/h6-7,10-18,21,35H,3-5,8-9H2,1-2H3,(H2,32,33,34).
What are the key properties of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 526.69 g/mol, XLogP of 7.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142967877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).