About [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate
[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate (PubChem CID 69159528) has the molecular formula C25H35FN8O3
and a molecular weight of 514.61 g/mol. Its IUPAC name is [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate.
Molecular Properties
| Compound Name | [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate |
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| PubChem CID | 69159528 |
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| Molecular Formula | C25H35FN8O3 |
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| Molecular Weight | 514.61 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate |
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| SMILES | CCN(CC1CCN(OC(=O)OC(C)C)CC1)c1cc(Nc2cc(NCCN)c(C#N)cc2F)ncn1 |
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| InChI | InChI=1S/C25H35FN8O3/c1-4-33(15-18-5-9-34(10-6-18)37-25(35)36-17(2)3)24-13-23(30-16-31-24)32-22-12-21(29-8-7-27)19(14-28)11-20(22)26/h11-13,16-18,29H,4-10,15,27H2,1-3H3,(H,30,31,32) |
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| InChIKey | OUITVHFLDUUCMZ-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 141.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate (CID 69159528) is [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate is CCN(CC1CCN(OC(=O)OC(C)C)CC1)c1cc(Nc2cc(NCCN)c(C#N)cc2F)ncn1.
What is the InChIKey of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
The InChIKey is OUITVHFLDUUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O3/c1-4-33(15-18-5-9-34(10-6-18)37-25(35)36-17(2)3)24-13-23(30-16-31-24)32-22-12-21(29-8-7-27)19(14-28)11-20(22)26/h11-13,16-18,29H,4-10,15,27H2,1-3H3,(H,30,31,32).
What are the key properties of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate has a molecular weight of 514.61 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 69159528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).