4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C22H19F3N6O2 — CID 16746774

IUPAC4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C)c(Nc3ncnc4c3cnn4C)c2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O2/c1-12-4-6-14(9-17(12)30-19-15-10-28-31(2)20(15)27-11-26-19)29-21(32)13-5-7-18(33-3)16(8-13)22(23,24)25/h4-11H,1-3H3,(H,29,32)(H,26,27,30)
InChIKeyWBLBIKHCUHCFIK-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.70
Rot. Bonds5

About 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 16746774) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID16746774
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C)c(Nc3ncnc4c3cnn4C)c2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O2/c1-12-4-6-14(9-17(12)30-19-15-10-28-31(2)20(15)27-11-26-19)29-21(32)13-5-7-18(33-3)16(8-13)22(23,24)25/h4-11H,1-3H3,(H,29,32)(H,26,27,30)
InChIKeyWBLBIKHCUHCFIK-UHFFFAOYSA-N
XLogP4.70
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide 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

3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 77397939
N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide
CID 23627606
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
CID 77014415
4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
N-(2,5-dimethylpyrazol-3-yl)-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400195
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 16746774) is 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2ccc(C)c(Nc3ncnc4c3cnn4C)c2)cc1C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WBLBIKHCUHCFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-12-4-6-14(9-17(12)30-19-15-10-28-31(2)20(15)27-11-26-19)29-21(32)13-5-7-18(33-3)16(8-13)22(23,24)25/h4-11H,1-3H3,(H,29,32)(H,26,27,30).
What are the key properties of 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 456.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16746774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).