N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C17H15F3N6O2 — CID 123508117

IUPACN-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1nc(-c2ccc(C(F)(F)F)c(O)c2)c2c(N)ncnc21
InChIInChI=1S/C17H15F3N6O2/c1-2-12(28)22-5-6-26-16-13(15(21)23-8-24-16)14(25-26)9-3-4-10(11(27)7-9)17(18,19)20/h2-4,7-8,27H,1,5-6H2,(H,22,28)(H2,21,23,24)
InChIKeyTZUBDJLHVOGBEX-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.10
Rot. Bonds5

About N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 123508117) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
PubChem CID123508117
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC NameN-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1nc(-c2ccc(C(F)(F)F)c(O)c2)c2c(N)ncnc21
InChIInChI=1S/C17H15F3N6O2/c1-2-12(28)22-5-6-26-16-13(15(21)23-8-24-16)14(25-26)9-3-4-10(11(27)7-9)17(18,19)20/h2-4,7-8,27H,1,5-6H2,(H,22,28)(H2,21,23,24)
InChIKeyTZUBDJLHVOGBEX-UHFFFAOYSA-N
XLogP2.10
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-amino-3-[3-hydroxy-4-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063488
N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 144952965
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361
3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 131967203
1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627588
[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
CID 147035456
5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118063718
5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118063287
N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 171354011
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-bromophenol
CID 24905331
N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide
CID 130409492
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
CID 86714528

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 123508117) is N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is C=CC(=O)NCCn1nc(-c2ccc(C(F)(F)F)c(O)c2)c2c(N)ncnc21.
What is the InChIKey of N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The InChIKey is TZUBDJLHVOGBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-2-12(28)22-5-6-26-16-13(15(21)23-8-24-16)14(25-26)9-3-4-10(11(27)7-9)17(18,19)20/h2-4,7-8,27H,1,5-6H2,(H,22,28)(H2,21,23,24).
What are the key properties of N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 392.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 123508117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).