About 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol
1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 123751481) has the molecular formula C28H30ClN7O3S
and a molecular weight of 580.11 g/mol. Its IUPAC name is 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol.
Molecular Properties
| Compound Name | 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol |
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| PubChem CID | 123751481 |
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| Molecular Formula | C28H30ClN7O3S |
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| Molecular Weight | 580.11 g/mol |
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| Exact Mass | 579.18 |
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| IUPAC Name | 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol |
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| SMILES | [H]/N=C(\CN)C/N=C/C1(O)CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1 |
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| InChI | InChI=1S/C28H30ClN7O3S/c29-24-16-33-27(34-20-10-12-28(37,13-11-20)18-32-15-19(31)14-30)35-26(24)23-17-36(25-9-5-4-8-22(23)25)40(38,39)21-6-2-1-3-7-21/h1-9,16-18,20,31,37H,10-15,30H2,(H,33,34,35)/b31-19+,32-18+ |
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| InChIKey | TYJBRIQFPUVDEV-CLMJVEMYSA-N |
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| XLogP | 4.12 |
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| TPSA | 159.34 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.11 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol (CID 123751481) is 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol is [H]/N=C(\CN)C/N=C/C1(O)CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1.
What is the InChIKey of 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is TYJBRIQFPUVDEV-CLMJVEMYSA-N. The full InChI is InChI=1S/C28H30ClN7O3S/c29-24-16-33-27(34-20-10-12-28(37,13-11-20)18-32-15-19(31)14-30)35-26(24)23-17-36(25-9-5-4-8-22(23)25)40(38,39)21-6-2-1-3-7-21/h1-9,16-18,20,31,37H,10-15,30H2,(H,33,34,35)/b31-19+,32-18+.
What are the key properties of 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol?
1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 580.11 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-iminopropyl)iminomethyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123751481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).