N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

C21H18F3N7O — CID 23400212

IUPACN,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2cc(C(F)(F)F)cc(C)n2)c1
InChIInChI=1S/C21H18F3N7O/c1-11-4-5-13(20(32)25-3)7-16(11)30-18-15-9-28-31(19(15)27-10-26-18)17-8-14(21(22,23)24)6-12(2)29-17/h4-10H,1-3H3,(H,25,32)(H,26,27,30)
InChIKeyYLBHKLYXEAKTOB-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.95
Rot. Bonds4

About N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 23400212) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID23400212
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC NameN,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2cc(C(F)(F)F)cc(C)n2)c1
InChIInChI=1S/C21H18F3N7O/c1-11-4-5-13(20(32)25-3)7-16(11)30-18-15-9-28-31(19(15)27-10-26-18)17-8-14(21(22,23)24)6-12(2)29-17/h4-10H,1-3H3,(H,25,32)(H,26,27,30)
InChIKeyYLBHKLYXEAKTOB-UHFFFAOYSA-N
XLogP3.95
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400240
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
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-(2,5-dimethylpyrazol-3-yl)-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400195
4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400175
3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 142834006
4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 23400178
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10270615
4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (CID 23400212) is N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2cc(C(F)(F)F)cc(C)n2)c1.
What is the InChIKey of N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is YLBHKLYXEAKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c1-11-4-5-13(20(32)25-3)7-16(11)30-18-15-9-28-31(19(15)27-10-26-18)17-8-14(21(22,23)24)6-12(2)29-17/h4-10H,1-3H3,(H,25,32)(H,26,27,30).
What are the key properties of N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 441.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 23400212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).