About tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142395635) has the molecular formula C32H37N7O2
and a molecular weight of 551.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| PubChem CID | 142395635 |
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| Molecular Formula | C32H37N7O2 |
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| Molecular Weight | 551.70 g/mol |
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| Exact Mass | 551.30 |
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| IUPAC Name | tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| SMILES | CCn1cc(-c2ccnc(Nc3ccc(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)cc3)n2)c(-c2cccnc2)n1 |
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| InChI | InChI=1S/C32H37N7O2/c1-5-38-20-27(29(37-38)22-7-6-15-33-19-22)28-14-16-34-30(36-28)35-24-10-8-21(9-11-24)23-17-25-12-13-26(18-23)39(25)31(40)41-32(2,3)4/h6-11,14-16,19-20,23,25-26H,5,12-13,17-18H2,1-4H3,(H,34,35,36) |
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| InChIKey | XZDOFQRXGPLHMH-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 98.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.70 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 142395635) is tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCn1cc(-c2ccnc(Nc3ccc(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XZDOFQRXGPLHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-5-38-20-27(29(37-38)22-7-6-15-33-19-22)28-14-16-34-30(36-28)35-24-10-8-21(9-11-24)23-17-25-12-13-26(18-23)39(25)31(40)41-32(2,3)4/h6-11,14-16,19-20,23,25-26H,5,12-13,17-18H2,1-4H3,(H,34,35,36).
What are the key properties of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 551.70 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142395635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).