3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C20H16Cl2N6O — CID 23400158

IUPAC3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C20H16Cl2N6O/c1-11-6-7-12(20(29)23-2)8-16(11)27-18-13-9-26-28(19(13)25-10-24-18)17-14(21)4-3-5-15(17)22/h3-10H,1-2H3,(H,23,29)(H,24,25,27)
InChIKeyWUQUWUKZXXGZTD-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.53
Rot. Bonds4

About 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 23400158) has the molecular formula C20H16Cl2N6O and a molecular weight of 427.30 g/mol. Its IUPAC name is 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID23400158
Molecular FormulaC20H16Cl2N6O
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C20H16Cl2N6O/c1-11-6-7-12(20(29)23-2)8-16(11)27-18-13-9-26-28(19(13)25-10-24-18)17-14(21)4-3-5-15(17)22/h3-10H,1-2H3,(H,23,29)(H,24,25,27)
InChIKeyWUQUWUKZXXGZTD-UHFFFAOYSA-N
XLogP4.53
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
CID 23400214
N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624791
3-({4-[(6-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138045
N-[3-(methylcarbamoyl)phenyl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9120241
3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400138
3-[(6-amino-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 23400141
3-[(6-methoxy-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 23400156
3-[[1-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400159
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 23400169
4-Methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400177

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 23400158) is 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is WUQUWUKZXXGZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O/c1-11-6-7-12(20(29)23-2)8-16(11)27-18-13-9-26-28(19(13)25-10-24-18)17-14(21)4-3-5-15(17)22/h3-10H,1-2H3,(H,23,29)(H,24,25,27).
What are the key properties of 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 427.30 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 23400158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).