About 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312469) has the molecular formula C27H28N6O2
and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
Molecular Properties
| Compound Name | 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione |
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| PubChem CID | 87312469 |
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| Molecular Formula | C27H28N6O2 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.23 |
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| IUPAC Name | 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione |
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| SMILES | C[C@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O)C1CCCCC1 |
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| InChI | InChI=1S/C27H28N6O2/c1-17(18-5-3-2-4-6-18)30-23-24(26(35)25(23)34)32-22-13-16-29-27(33-22)31-21-9-7-19(8-10-21)20-11-14-28-15-12-20/h7-18,30H,2-6H2,1H3,(H2,29,31,32,33)/t17-/m0/s1 |
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| InChIKey | VUTXICZTQPZIJC-KRWDZBQOSA-N |
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| XLogP | 5.00 |
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| TPSA | 108.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.56 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312469) is 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O)C1CCCCC1.
What is the InChIKey of 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is VUTXICZTQPZIJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17(18-5-3-2-4-6-18)30-23-24(26(35)25(23)34)32-22-13-16-29-27(33-22)31-21-9-7-19(8-10-21)20-11-14-28-15-12-20/h7-18,30H,2-6H2,1H3,(H2,29,31,32,33)/t17-/m0/s1.
What are the key properties of 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 468.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).