N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H28F3N7O — CID 16746840

IUPACN-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCn1ncc2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncnc21
InChIInChI=1S/C26H28F3N7O/c1-4-35(5-2)11-12-36-24-21(15-32-36)23(30-16-31-24)34-22-14-20(10-9-17(22)3)33-25(37)18-7-6-8-19(13-18)26(27,28)29/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,33,37)(H,30,31,34)
InChIKeyNBBYIFFXYZILIJ-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.49
Rot. Bonds9

About N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 16746840) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID16746840
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC NameN-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCn1ncc2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncnc21
InChIInChI=1S/C26H28F3N7O/c1-4-35(5-2)11-12-36-24-21(15-32-36)23(30-16-31-24)34-22-14-20(10-9-17(22)3)33-25(37)18-7-6-8-19(13-18)26(27,28)29/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,33,37)(H,30,31,34)
InChIKeyNBBYIFFXYZILIJ-UHFFFAOYSA-N
XLogP5.49
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 58774802
4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
N-[4-methyl-3-[[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 24742193
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-[(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
ethane;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 143662267
N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68925888
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 16746840) is N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCn1ncc2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncnc21.
What is the InChIKey of N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NBBYIFFXYZILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-4-35(5-2)11-12-36-24-21(15-32-36)23(30-16-31-24)34-22-14-20(10-9-17(22)3)33-25(37)18-7-6-8-19(13-18)26(27,28)29/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,33,37)(H,30,31,34).
What are the key properties of N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 511.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16746840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).