About azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (PubChem CID 122520545) has the molecular formula C28H31FN8O2
and a molecular weight of 530.61 g/mol. Its IUPAC name is azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.
Molecular Properties
| Compound Name | azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone |
|---|
| PubChem CID | 122520545 |
|---|
| Molecular Formula | C28H31FN8O2 |
|---|
| Molecular Weight | 530.61 g/mol |
|---|
| Exact Mass | 530.26 |
|---|
| IUPAC Name | azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone |
|---|
| SMILES | CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)nc2)CC1 |
|---|
| InChI | InChI=1S/C28H31FN8O2/c1-3-35-11-13-36(14-12-35)19-5-8-23(30-16-19)34-26-24(28(38)37-9-4-10-37)27(32-17-31-26)39-22-7-6-21-20(25(22)29)15-18(2)33-21/h5-8,15-17,33H,3-4,9-14H2,1-2H3,(H,30,31,32,34) |
|---|
| InChIKey | ORKNWXVDTSRTRV-UHFFFAOYSA-N |
|---|
| XLogP | 4.32 |
|---|
| TPSA | 102.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.61 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (CID 122520545) is azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)nc2)CC1.
What is the InChIKey of azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The InChIKey is ORKNWXVDTSRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-3-35-11-13-36(14-12-35)19-5-8-23(30-16-19)34-26-24(28(38)37-9-4-10-37)27(32-17-31-26)39-22-7-6-21-20(25(22)29)15-18(2)33-21/h5-8,15-17,33H,3-4,9-14H2,1-2H3,(H,30,31,32,34).
What are the key properties of azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone has a molecular weight of 530.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).