About 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine
2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine (PubChem CID 123212792) has the molecular formula C22H29FN8
and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine.
Molecular Properties
| Compound Name | 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine |
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| PubChem CID | 123212792 |
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| Molecular Formula | C22H29FN8 |
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| Molecular Weight | 424.53 g/mol |
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| Exact Mass | 424.25 |
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| IUPAC Name | 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine |
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| SMILES | C=N/C(=N\C=C(C)c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)c(F)c1)N(C)C |
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| InChI | InChI=1S/C22H29FN8/c1-14(12-27-21(26-2)30(3)4)17-13-28-22(31-9-7-16(24)8-10-31)29-20(17)15-5-6-19(25)18(23)11-15/h5-6,11-13,16H,2,7-10,24-25H2,1,3-4H3/b14-12?,27-21+ |
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| InChIKey | RBRYFCMIIWAMKA-SZRUFVIQSA-N |
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| XLogP | 2.77 |
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| TPSA | 109.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 424.53 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine?
The IUPAC name of 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine (CID 123212792) is 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine.
What is the SMILES notation for 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine?
The canonical SMILES for 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine is C=N/C(=N\C=C(C)c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)c(F)c1)N(C)C.
What is the InChIKey of 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine?
The InChIKey is RBRYFCMIIWAMKA-SZRUFVIQSA-N. The full InChI is InChI=1S/C22H29FN8/c1-14(12-27-21(26-2)30(3)4)17-13-28-22(31-9-7-16(24)8-10-31)29-20(17)15-5-6-19(25)18(23)11-15/h5-6,11-13,16H,2,7-10,24-25H2,1,3-4H3/b14-12?,27-21+.
What are the key properties of 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine?
2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine has a molecular weight of 424.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine is sourced from PubChem (CID 123212792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).