About [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 144991411) has the molecular formula C23H28N4O3S2
and a molecular weight of 472.64 g/mol. Its IUPAC name is [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone |
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| PubChem CID | 144991411 |
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| Molecular Formula | C23H28N4O3S2 |
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| Molecular Weight | 472.64 g/mol |
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| Exact Mass | 472.16 |
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| IUPAC Name | [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone |
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| SMILES | CCC(CCNc1ncncc1C(=O)c1cc(COc2ccccc2C)cs1)COSN |
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| InChI | InChI=1S/C23H28N4O3S2/c1-3-17(13-30-32-24)8-9-26-23-19(11-25-15-27-23)22(28)21-10-18(14-31-21)12-29-20-7-5-4-6-16(20)2/h4-7,10-11,14-15,17H,3,8-9,12-13,24H2,1-2H3,(H,25,26,27) |
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| InChIKey | YRQCXTSSABLVEF-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 99.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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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 | 472.64 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone (CID 144991411) is [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone is CCC(CCNc1ncncc1C(=O)c1cc(COc2ccccc2C)cs1)COSN.
What is the InChIKey of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is YRQCXTSSABLVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-17(13-30-32-24)8-9-26-23-19(11-25-15-27-23)22(28)21-10-18(14-31-21)12-29-20-7-5-4-6-16(20)2/h4-7,10-11,14-15,17H,3,8-9,12-13,24H2,1-2H3,(H,25,26,27).
What are the key properties of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone?
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 472.64 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 144991411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).