N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide

C26H25F3N6O2 — CID 126717873

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H25F3N6O2/c1-37-20-11-10-17(26(27,28)29)12-19(20)25(36)31-13-15-6-8-16(9-7-15)22-21-23(30)32-14-33-24(21)35(34-22)18-4-2-3-5-18/h6-12,14,18H,2-5,13H2,1H3,(H,31,36)(H2,30,32,33)
InChIKeyDXWXQECOOLXJHF-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.15
Rot. Bonds6

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 126717873) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide
PubChem CID126717873
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H25F3N6O2/c1-37-20-11-10-17(26(27,28)29)12-19(20)25(36)31-13-15-6-8-16(9-7-15)22-21-23(30)32-14-33-24(21)35(34-22)18-4-2-3-5-18/h6-12,14,18H,2-5,13H2,1H3,(H,31,36)(H2,30,32,33)
InChIKeyDXWXQECOOLXJHF-UHFFFAOYSA-N
XLogP5.15
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Umbralisib
CID 72950888
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
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
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9507180
N-(4-(4-amino-1-(1-methylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817416
N-(4-(4-amino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 22346947
3-(benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905195
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
(E)-N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide
CID 71472416
(E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-methylpent-2-enamide
CID 71472555
TGR-1202(Umbralisib)
CID 72950887

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide (CID 126717873) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide is COc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is DXWXQECOOLXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-37-20-11-10-17(26(27,28)29)12-19(20)25(36)31-13-15-6-8-16(9-7-15)22-21-23(30)32-14-33-24(21)35(34-22)18-4-2-3-5-18/h6-12,14,18H,2-5,13H2,1H3,(H,31,36)(H2,30,32,33).
What are the key properties of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 126717873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).