About N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 50943776) has the molecular formula C21H24N6O3S2
and a molecular weight of 472.60 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide.
Molecular Properties
| Compound Name | N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide |
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| PubChem CID | 50943776 |
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| Molecular Formula | C21H24N6O3S2 |
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| Molecular Weight | 472.60 g/mol |
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| Exact Mass | 472.14 |
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| IUPAC Name | N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide |
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| SMILES | CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1 |
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| InChI | InChI=1S/C21H24N6O3S2/c1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26) |
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| InChIKey | VBMZKLNEQWJJEK-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 132.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 472.60 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 50943776) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is VBMZKLNEQWJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 472.60 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 50943776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).