N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C21H18F3N7O — CID 25072391

IUPACN-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(N)ncc12
InChIInChI=1S/C21H18F3N7O/c1-11-6-7-14(27-19(32)12-4-3-5-13(8-12)21(22,23)24)9-16(11)28-17-15-10-26-20(25)29-18(15)31(2)30-17/h3-10H,1-2H3,(H,27,32)(H,28,30)(H2,25,26,29)
InChIKeyZNWMZURXGPJINE-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.27
Rot. Bonds4

About N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25072391) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID25072391
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC NameN-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(N)ncc12
InChIInChI=1S/C21H18F3N7O/c1-11-6-7-14(27-19(32)12-4-3-5-13(8-12)21(22,23)24)9-16(11)28-17-15-10-26-20(25)29-18(15)31(2)30-17/h3-10H,1-2H3,(H,27,32)(H,28,30)(H2,25,26,29)
InChIKeyZNWMZURXGPJINE-UHFFFAOYSA-N
XLogP4.27
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 135377061
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
N-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]pyridine-2-carboxamide
CID 135377011
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid
CID 69188997
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
N-[3-(2,8-dimethyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methanamine
CID 143161554

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 25072391) is N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(N)ncc12.
What is the InChIKey of N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZNWMZURXGPJINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c1-11-6-7-14(27-19(32)12-4-3-5-13(8-12)21(22,23)24)9-16(11)28-17-15-10-26-20(25)29-18(15)31(2)30-17/h3-10H,1-2H3,(H,27,32)(H,28,30)(H2,25,26,29).
What are the key properties of N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 441.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).