About 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol (PubChem CID 142395442) has the molecular formula C28H34N8O2
and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol.
Molecular Properties
| Compound Name | 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol |
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| PubChem CID | 142395442 |
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| Molecular Formula | C28H34N8O2 |
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| Molecular Weight | 514.63 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol |
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| SMILES | CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CC(O)COC)CC4)cc3)n2)c(-c2cccnc2)n1 |
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| InChI | InChI=1S/C28H34N8O2/c1-3-36-19-25(27(33-36)21-5-4-11-29-17-21)26-10-12-30-28(32-26)31-22-6-8-23(9-7-22)35-15-13-34(14-16-35)18-24(37)20-38-2/h4-12,17,19,24,37H,3,13-16,18,20H2,1-2H3,(H,30,31,32) |
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| InChIKey | NFIQPRHATXPTAP-UHFFFAOYSA-N |
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| XLogP | 3.29 |
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| TPSA | 104.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.63 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol (CID 142395442) is 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CC(O)COC)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol?
The InChIKey is NFIQPRHATXPTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-3-36-19-25(27(33-36)21-5-4-11-29-17-21)26-10-12-30-28(32-26)31-22-6-8-23(9-7-22)35-15-13-34(14-16-35)18-24(37)20-38-2/h4-12,17,19,24,37H,3,13-16,18,20H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol?
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 514.63 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 142395442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).