N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

C26H16FN7O3 — CID 164885615

IUPACN-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESO=C(NN1C(=O)c2ccccc2C1=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1
InChIInChI=1S/C26H16FN7O3/c27-16-4-3-5-18(12-16)33-23-21(13-30-33)22(28-14-29-23)31-17-10-8-15(9-11-17)24(35)32-34-25(36)19-6-1-2-7-20(19)26(34)37/h1-14H,(H,32,35)(H,28,29,31)
InChIKeyXAUSGJFFOZERJM-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.64
Rot. Bonds5

About N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 164885615) has the molecular formula C26H16FN7O3 and a molecular weight of 493.46 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID164885615
Molecular FormulaC26H16FN7O3
Molecular Weight493.46 g/mol
Exact Mass493.13
IUPAC NameN-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESO=C(NN1C(=O)c2ccccc2C1=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1
InChIInChI=1S/C26H16FN7O3/c27-16-4-3-5-18(12-16)33-23-21(13-30-33)22(28-14-29-23)31-17-10-8-15(9-11-17)24(35)32-34-25(36)19-6-1-2-7-20(19)26(34)37/h1-14H,(H,32,35)(H,28,29,31)
InChIKeyXAUSGJFFOZERJM-UHFFFAOYSA-N
XLogP3.64
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562418
US9555022, Example 02.29
CID 54770142
CID 71451817
CID 71451817
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453638
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453676
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455408
3-(phenylcarbamoylamino)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 71456646
4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71459004
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562763
N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162672776
N-[3-(methylcarbamoyl)phenyl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9120241
3-[[1-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400159

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (CID 164885615) is N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is O=C(NN1C(=O)c2ccccc2C1=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1.
What is the InChIKey of N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is XAUSGJFFOZERJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FN7O3/c27-16-4-3-5-18(12-16)33-23-21(13-30-33)22(28-14-29-23)31-17-10-8-15(9-11-17)24(35)32-34-25(36)19-6-1-2-7-20(19)26(34)37/h1-14H,(H,32,35)(H,28,29,31).
What are the key properties of N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 493.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-2-yl)-4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 164885615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).