N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide

C23H23FN6O — CID 42673714

IUPACN-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCCc1nc(NCCNC(=O)c2ccc(F)cc2)c2cnn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C23H23FN6O/c1-3-20-28-21(25-12-13-26-23(31)16-6-8-17(24)9-7-16)19-14-27-30(22(19)29-20)18-10-4-15(2)5-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,26,31)(H,25,28,29)
InChIKeyKNNKWJUMOSQIFN-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.67
Rot. Bonds7

About N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide

N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide (PubChem CID 42673714) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
PubChem CID42673714
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC NameN-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCCc1nc(NCCNC(=O)c2ccc(F)cc2)c2cnn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C23H23FN6O/c1-3-20-28-21(25-12-13-26-23(31)16-6-8-17(24)9-7-16)19-14-27-30(22(19)29-20)18-10-4-15(2)5-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,26,31)(H,25,28,29)
InChIKeyKNNKWJUMOSQIFN-UHFFFAOYSA-N
XLogP3.67
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42679920
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42674096
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
CID 16901989
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 121074564
1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide
CID 45497490
4-fluoro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903622
4-fluoro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide
CID 3206673
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958
[4-[6-ethyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42673509

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide (CID 42673714) is N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide is CCc1nc(NCCNC(=O)c2ccc(F)cc2)c2cnn(-c3ccc(C)cc3)c2n1.
What is the InChIKey of N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The InChIKey is KNNKWJUMOSQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-3-20-28-21(25-12-13-26-23(31)16-6-8-17(24)9-7-16)19-14-27-30(22(19)29-20)18-10-4-15(2)5-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,26,31)(H,25,28,29).
What are the key properties of N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide has a molecular weight of 418.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 42673714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).