About [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone (PubChem CID 144991404) has the molecular formula C23H27ClN4O2S2
and a molecular weight of 491.08 g/mol. Its IUPAC name is [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone |
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| PubChem CID | 144991404 |
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| Molecular Formula | C23H27ClN4O2S2 |
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| Molecular Weight | 491.08 g/mol |
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| Exact Mass | 490.13 |
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| IUPAC Name | [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone |
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| SMILES | CCC(CCNc1ncncc1C(=O)c1cc(Cc2ccc(C)c(Cl)c2)cs1)COSN |
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| InChI | InChI=1S/C23H27ClN4O2S2/c1-3-16(12-30-32-25)6-7-27-23-19(11-26-14-28-23)22(29)21-10-18(13-31-21)8-17-5-4-15(2)20(24)9-17/h4-5,9-11,13-14,16H,3,6-8,12,25H2,1-2H3,(H,26,27,28) |
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| InChIKey | NESNHRZOUSUFTO-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 90.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.08 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone (CID 144991404) is [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone is CCC(CCNc1ncncc1C(=O)c1cc(Cc2ccc(C)c(Cl)c2)cs1)COSN.
What is the InChIKey of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone?
The InChIKey is NESNHRZOUSUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c1-3-16(12-30-32-25)6-7-27-23-19(11-26-14-28-23)22(29)21-10-18(13-31-21)8-17-5-4-15(2)20(24)9-17/h4-5,9-11,13-14,16H,3,6-8,12,25H2,1-2H3,(H,26,27,28).
What are the key properties of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone?
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone has a molecular weight of 491.08 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 144991404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).