N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide

C22H19N7O2 — CID 86714528

IUPACN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H19N7O2/c23-11-10-18(30)25-12-13-29-22-19(21(24)26-14-27-22)20(28-29)15-6-8-17(9-7-15)31-16-4-2-1-3-5-16/h1-9,14H,10,12-13H2,(H,25,30)(H2,24,26,27)
InChIKeyAHSUWEDKFJJEJG-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.90
Rot. Bonds7

About N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide (PubChem CID 86714528) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
PubChem CID86714528
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H19N7O2/c23-11-10-18(30)25-12-13-29-22-19(21(24)26-14-27-22)20(28-29)15-6-8-17(9-7-15)31-16-4-2-1-3-5-16/h1-9,14H,10,12-13H2,(H,25,30)(H2,24,26,27)
InChIKeyAHSUWEDKFJJEJG-UHFFFAOYSA-N
XLogP2.90
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
CID 147035456
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide
CID 169100084
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
CID 89189075
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane
CID 159035815
(Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide
CID 90002840
2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 123679144
(5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione
CID 71472502
2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile
CID 72695342
4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide
CID 150479742
(E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122362661
acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone
CID 22347141

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide?
The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide (CID 86714528) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide is N#CCC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide?
The InChIKey is AHSUWEDKFJJEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c23-11-10-18(30)25-12-13-29-22-19(21(24)26-14-27-22)20(28-29)15-6-8-17(9-7-15)31-16-4-2-1-3-5-16/h1-9,14H,10,12-13H2,(H,25,30)(H2,24,26,27).
What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide?
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide has a molecular weight of 413.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide is sourced from PubChem (CID 86714528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).