About (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307676) has the molecular formula C22H28FN7O
and a molecular weight of 425.51 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide |
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| PubChem CID | 137307676 |
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| Molecular Formula | C22H28FN7O |
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| Molecular Weight | 425.51 g/mol |
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| Exact Mass | 425.23 |
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| IUPAC Name | (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide |
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| SMILES | NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccccn2)CC1 |
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| InChI | InChI=1S/C22H28FN7O/c23-15-4-6-16(7-5-15)30-20(25)18(21(26)31)13-28-22(14-24)10-8-17(9-11-22)29-19-3-1-2-12-27-19/h1-7,12-13,17,28H,8-11,14,24H2,(H2,25,30)(H2,26,31)(H,27,29)/b18-13+ |
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| InChIKey | FGCYDDFYYOEQLH-QGOAFFKASA-N |
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| XLogP | 1.92 |
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| TPSA | 144.44 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 425.51 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307676) is (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccccn2)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is FGCYDDFYYOEQLH-QGOAFFKASA-N. The full InChI is InChI=1S/C22H28FN7O/c23-15-4-6-16(7-5-15)30-20(25)18(21(26)31)13-28-22(14-24)10-8-17(9-11-22)29-19-3-1-2-12-27-19/h1-7,12-13,17,28H,8-11,14,24H2,(H2,25,30)(H2,26,31)(H,27,29)/b18-13+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 425.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).