About 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573375) has the molecular formula C30H30FN9O2
and a molecular weight of 567.63 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
Molecular Properties
| Compound Name | 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol |
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| PubChem CID | 118573375 |
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| Molecular Formula | C30H30FN9O2 |
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| Molecular Weight | 567.63 g/mol |
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| Exact Mass | 567.25 |
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| IUPAC Name | 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol |
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| SMILES | CC(c1cc2ccccn2c1-c1ccn(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21 |
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| InChI | InChI=1S/C30H30FN9O2/c1-19(40-30-26(29(32)33-18-34-30)27(36-40)20-14-21(31)16-23(41)15-20)24-17-22-4-2-3-6-39(22)28(24)25-5-7-38(35-25)9-8-37-10-12-42-13-11-37/h2-7,14-19,41H,8-13H2,1H3,(H2,32,33,34) |
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| InChIKey | GTRJUJYWRYRVCQ-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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| TPSA | 124.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.63 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573375) is 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccn(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GTRJUJYWRYRVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-19(40-30-26(29(32)33-18-34-30)27(36-40)20-14-21(31)16-23(41)15-20)24-17-22-4-2-3-6-39(22)28(24)25-5-7-38(35-25)9-8-37-10-12-42-13-11-37/h2-7,14-19,41H,8-13H2,1H3,(H2,32,33,34).
What are the key properties of 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 567.63 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).