About 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 25025151) has the molecular formula C30H35FN8O2
and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide |
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| PubChem CID | 25025151 |
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| Molecular Formula | C30H35FN8O2 |
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| Molecular Weight | 558.66 g/mol |
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| Exact Mass | 558.29 |
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| IUPAC Name | 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide |
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| SMILES | CC1CN(c2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CCO1 |
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| InChI | InChI=1S/C30H35FN8O2/c1-20-18-38(15-16-41-20)30-34-27(26-28(35-30)39(19-32-26)25-6-4-5-22(31)17-25)33-23-9-7-21(8-10-23)29(40)37(3)24-11-13-36(2)14-12-24/h4-10,17,19-20,24H,11-16,18H2,1-3H3,(H,33,34,35) |
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| InChIKey | UZDMYGUERWWQIW-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 91.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.66 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 25025151) is 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CC1CN(c2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CCO1.
What is the InChIKey of 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UZDMYGUERWWQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-20-18-38(15-16-41-20)30-34-27(26-28(35-30)39(19-32-26)25-6-4-5-22(31)17-25)33-23-9-7-21(8-10-23)29(40)37(3)24-11-13-36(2)14-12-24/h4-10,17,19-20,24H,11-16,18H2,1-3H3,(H,33,34,35).
What are the key properties of 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 558.66 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(3-fluorophenyl)-2-(2-methylmorpholin-4-yl)purin-6-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 25025151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).