About tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 68684756) has the molecular formula C28H30ClN9O2
and a molecular weight of 560.06 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 68684756 |
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| Molecular Formula | C28H30ClN9O2 |
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| Molecular Weight | 560.06 g/mol |
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| Exact Mass | 559.22 |
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| IUPAC Name | tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 |
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| InChI | InChI=1S/C28H30ClN9O2/c1-18(19-7-8-23(31-15-19)36-10-12-37(13-11-36)27(39)40-28(2,3)4)34-26-33-16-20(14-30)24(35-26)22-17-32-25-21(29)6-5-9-38(22)25/h5-9,15-18H,10-13H2,1-4H3,(H,33,34,35) |
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| InChIKey | VBJAMWCLOLFDFC-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 124.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.06 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate (CID 68684756) is tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate is CC(Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VBJAMWCLOLFDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O2/c1-18(19-7-8-23(31-15-19)36-10-12-37(13-11-36)27(39)40-28(2,3)4)34-26-33-16-20(14-30)24(35-26)22-17-32-25-21(29)6-5-9-38(22)25/h5-9,15-18H,10-13H2,1-4H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 560.06 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-cyanopyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 68684756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).