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

C22H20N6O2 — CID 25024472

IUPACN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H20N6O2/c1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)
InChIKeyZAZQUFKQXMNBTJ-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.17
Rot. Bonds7

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

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 25024472) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
PubChem CID25024472
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H20N6O2/c1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)
InChIKeyZAZQUFKQXMNBTJ-UHFFFAOYSA-N
XLogP3.17
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
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3-(6-Ethoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346432
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-(methyl(oxetan-3-yl)amino)pent-2-enenitrile
CID 73389638
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905153
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 22346757
Pci 29732
CID 22347110

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 25024472) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is C=CC(=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]prop-2-enamide?
The InChIKey is ZAZQUFKQXMNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26).
What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]prop-2-enamide is sourced from PubChem (CID 25024472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).