About [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol (PubChem CID 71554318) has the molecular formula C30H28F2N6O4
and a molecular weight of 574.59 g/mol. Its IUPAC name is [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol.
Molecular Properties
| Compound Name | [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol |
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| PubChem CID | 71554318 |
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| Molecular Formula | C30H28F2N6O4 |
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| Molecular Weight | 574.59 g/mol |
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| Exact Mass | 574.21 |
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| IUPAC Name | [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol |
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| SMILES | CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4(CO)COC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1 |
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| InChI | InChI=1S/C30H28F2N6O4/c1-2-41-20-11-23(31)22(24(32)12-20)14-38-25-6-4-3-5-21(25)27(37-38)29-34-13-26(42-18-30(15-39)16-40-17-30)28(36-29)35-19-7-9-33-10-8-19/h3-13,39H,2,14-18H2,1H3,(H,33,34,35,36) |
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| InChIKey | RPGOUYSZXLYWJE-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 116.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.59 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol (CID 71554318) is [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol is CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4(CO)COC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?
The InChIKey is RPGOUYSZXLYWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4/c1-2-41-20-11-23(31)22(24(32)12-20)14-38-25-6-4-3-5-21(25)27(37-38)29-34-13-26(42-18-30(15-39)16-40-17-30)28(36-29)35-19-7-9-33-10-8-19/h3-13,39H,2,14-18H2,1H3,(H,33,34,35,36).
What are the key properties of [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol?
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol has a molecular weight of 574.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol is sourced from PubChem (CID 71554318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).