3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide

C26H26F3N7O2 — CID 91411994

IUPAC3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1-c1cc(C(N)=O)ccc1C(F)(F)F
InChIInChI=1S/C26H26F3N7O2/c1-35-9-7-16(8-10-35)36-25-21(23(30)32-13-33-25)22(34-36)14-3-5-17(20(12-14)38-2)18-11-15(24(31)37)4-6-19(18)26(27,28)29/h3-6,11-13,16H,7-10H2,1-2H3,(H2,31,37)(H2,30,32,33)
InChIKeyUNZJHGYWTKZJFX-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.14
Rot. Bonds5

About 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide

3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 91411994) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
PubChem CID91411994
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1-c1cc(C(N)=O)ccc1C(F)(F)F
InChIInChI=1S/C26H26F3N7O2/c1-35-9-7-16(8-10-35)36-25-21(23(30)32-13-33-25)22(34-36)14-3-5-17(20(12-14)38-2)18-11-15(24(31)37)4-6-19(18)26(27,28)29/h3-6,11-13,16H,7-10H2,1-2H3,(H2,31,37)(H2,30,32,33)
InChIKeyUNZJHGYWTKZJFX-UHFFFAOYSA-N
XLogP4.14
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Umbralisib
CID 72950888
3-(6-ethoxynaphthalen-2-yl)-1-((1-methylpiperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56963908
Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
3-(6-Methoxynaphthalen-2-Yl)-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49850407
3-(6-Methoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346431
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-(1-Methylethyl)-3-[6-(phenylMethoxy)-2-naphthalenyl]-
CID 53344910
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
CID 75202872
CID 75202872
N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
CID 90176119
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-3H-isoindol-1-one
CID 102593934

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide (CID 91411994) is 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1-c1cc(C(N)=O)ccc1C(F)(F)F.
What is the InChIKey of 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is UNZJHGYWTKZJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-35-9-7-16(8-10-35)36-25-21(23(30)32-13-33-25)22(34-36)14-3-5-17(20(12-14)38-2)18-11-15(24(31)37)4-6-19(18)26(27,28)29/h3-6,11-13,16H,7-10H2,1-2H3,(H2,31,37)(H2,30,32,33).
What are the key properties of 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?
3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 525.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91411994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).