About N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 142395352) has the molecular formula C28H32F2N8O
and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine |
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| PubChem CID | 142395352 |
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| Molecular Formula | C28H32F2N8O |
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| Molecular Weight | 534.62 g/mol |
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| Exact Mass | 534.27 |
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| IUPAC Name | N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine |
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| SMILES | CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CCOCC(F)F)CC4)cc3)n2)c(-c2cccnc2)n1 |
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| InChI | InChI=1S/C28H32F2N8O/c1-2-38-19-24(27(35-38)21-4-3-10-31-18-21)25-9-11-32-28(34-25)33-22-5-7-23(8-6-22)37-14-12-36(13-15-37)16-17-39-20-26(29)30/h3-11,18-19,26H,2,12-17,20H2,1H3,(H,32,33,34) |
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| InChIKey | PQCATSVUNLQENM-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 84.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.62 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (CID 142395352) is N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CCOCC(F)F)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is PQCATSVUNLQENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-2-38-19-24(27(35-38)21-4-3-10-31-18-21)25-9-11-32-28(34-25)33-22-5-7-23(8-6-22)37-14-12-36(13-15-37)16-17-39-20-26(29)30/h3-11,18-19,26H,2,12-17,20H2,1H3,(H,32,33,34).
What are the key properties of N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 534.62 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2,2-difluoroethoxy)ethyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142395352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).