About [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166783698) has the molecular formula C24H24N8O2S
and a molecular weight of 488.58 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate |
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| PubChem CID | 166783698 |
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| Molecular Formula | C24H24N8O2S |
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| Molecular Weight | 488.58 g/mol |
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| Exact Mass | 488.17 |
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| IUPAC Name | [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate |
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| SMILES | Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O[C@H]5CCN(C)C5)c4)n3)n2)n1 |
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| InChI | InChI=1S/C24H24N8O2S/c1-15-4-3-5-18(27-15)22-25-9-6-20(30-22)29-21-7-10-26-24(31-21)28-16-12-19(35-14-16)23(33)34-17-8-11-32(2)13-17/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H2,25,26,28,29,30,31)/t17-/m0/s1 |
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| InChIKey | SLHKQAIMEXMIGB-KRWDZBQOSA-N |
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| XLogP | 4.05 |
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| TPSA | 118.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.58 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166783698) is [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O[C@H]5CCN(C)C5)c4)n3)n2)n1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is SLHKQAIMEXMIGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-15-4-3-5-18(27-15)22-25-9-6-20(30-22)29-21-7-10-26-24(31-21)28-16-12-19(35-14-16)23(33)34-17-8-11-32(2)13-17/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H2,25,26,28,29,30,31)/t17-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166783698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).