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

C28H31FN6O — CID 42679723

IUPACN-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESCCc1nc(NC2CCC(NC(=O)c3ccc(F)cc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C28H31FN6O/c1-4-24-32-26(25-18(3)34-35(27(25)33-24)23-8-6-5-7-17(23)2)30-21-13-15-22(16-14-21)31-28(36)19-9-11-20(29)12-10-19/h5-12,21-22H,4,13-16H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyXLWHGXVBHBYNPO-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.29
Rot. Bonds6

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

N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 42679723) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
PubChem CID42679723
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC NameN-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESCCc1nc(NC2CCC(NC(=O)c3ccc(F)cc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C28H31FN6O/c1-4-24-32-26(25-18(3)34-35(27(25)33-24)23-8-6-5-7-17(23)2)30-21-13-15-22(16-14-21)31-28(36)19-9-11-20(29)12-10-19/h5-12,21-22H,4,13-16H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyXLWHGXVBHBYNPO-UHFFFAOYSA-N
XLogP5.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679259
N-[4-[[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679304
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide
CID 42679253
N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide
CID 42672659
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 42679116
4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42679070
N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140948
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140949
N-cyclopropyl-5-ethyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 42818270
N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42679920
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 42679109
N-cyclopropyl-4-methylbenzamide;1-fluoro-2-methylbenzene
CID 145473701

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (CID 42679723) is N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is CCc1nc(NC2CCC(NC(=O)c3ccc(F)cc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1.
What is the InChIKey of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is XLWHGXVBHBYNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-4-24-32-26(25-18(3)34-35(27(25)33-24)23-8-6-5-7-17(23)2)30-21-13-15-22(16-14-21)31-28(36)19-9-11-20(29)12-10-19/h5-12,21-22H,4,13-16H2,1-3H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 486.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 42679723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).