About [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane
[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane (PubChem CID 144991530) has the molecular formula C21H37N5O4S3
and a molecular weight of 519.76 g/mol. Its IUPAC name is [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane.
Molecular Properties
| Compound Name | [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane |
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| PubChem CID | 144991530 |
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| Molecular Formula | C21H37N5O4S3 |
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| Molecular Weight | 519.76 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane |
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| SMILES | CC.CCC(CCNc1ncncc1C(=O)c1cc(C(C)(C)O)cs1)COOSN(C)N.S |
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| InChI | InChI=1S/C19H29N5O4S2.C2H6.H2S/c1-5-13(10-27-28-30-24(4)20)6-7-22-18-15(9-21-12-23-18)17(25)16-8-14(11-29-16)19(2,3)26;1-2;/h8-9,11-13,26H,5-7,10,20H2,1-4H3,(H,21,22,23);1-2H3;1H2 |
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| InChIKey | FGSOFZPOZLDYAG-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 122.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.76 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane?
The IUPAC name of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane (CID 144991530) is [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane.
What is the SMILES notation for [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane?
The canonical SMILES for [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane is CC.CCC(CCNc1ncncc1C(=O)c1cc(C(C)(C)O)cs1)COOSN(C)N.S.
What is the InChIKey of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane?
The InChIKey is FGSOFZPOZLDYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S2.C2H6.H2S/c1-5-13(10-27-28-30-24(4)20)6-7-22-18-15(9-21-12-23-18)17(25)16-8-14(11-29-16)19(2,3)26;1-2;/h8-9,11-13,26H,5-7,10,20H2,1-4H3,(H,21,22,23);1-2H3;1H2.
What are the key properties of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane?
[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane has a molecular weight of 519.76 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]methanone;ethane;sulfane is sourced from PubChem (CID 144991530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).