3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C24H24N8O — CID 23400138

IUPAC3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(N(C)CCC#N)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C24H24N8O/c1-16-10-11-17(23(33)26-2)14-20(16)28-21-19-15-27-32(18-8-5-4-6-9-18)22(19)30-24(29-21)31(3)13-7-12-25/h4-6,8-11,14-15H,7,13H2,1-3H3,(H,26,33)(H,28,29,30)
InChIKeyOUOPQKOQBYYHRP-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.58
Rot. Bonds7

About 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 23400138) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID23400138
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(N(C)CCC#N)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C24H24N8O/c1-16-10-11-17(23(33)26-2)14-20(16)28-21-19-15-27-32(18-8-5-4-6-9-18)22(19)30-24(29-21)31(3)13-7-12-25/h4-6,8-11,14-15H,7,13H2,1-3H3,(H,26,33)(H,28,29,30)
InChIKeyOUOPQKOQBYYHRP-UHFFFAOYSA-N
XLogP3.58
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
B-Raf IN 1
CID 24884503
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzamide
CID 24896610
2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one
CID 53245636
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
Syk-IN-4
CID 154573768
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11517595
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11538995
3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11618330
3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11662276

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 23400138) is 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(N(C)CCC#N)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is OUOPQKOQBYYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-16-10-11-17(23(33)26-2)14-20(16)28-21-19-15-27-32(18-8-5-4-6-9-18)22(19)30-24(29-21)31(3)13-7-12-25/h4-6,8-11,14-15H,7,13H2,1-3H3,(H,26,33)(H,28,29,30).
What are the key properties of 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 440.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-cyanoethyl(methyl)amino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 23400138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).