N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide

C23H21FN6O2 — CID 118063629

IUPACN-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-c2cc(F)cc(OC)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H21FN6O2/c1-3-19(31)29(17-7-5-4-6-8-17)9-10-30-23-20(22(25)26-14-27-23)21(28-30)15-11-16(24)13-18(12-15)32-2/h3-8,11-14H,1,9-10H2,2H3,(H2,25,26,27)
InChIKeyYDPSZEHTJMQGGE-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.44
Rot. Bonds7

About N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide

N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide (PubChem CID 118063629) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
PubChem CID118063629
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC NameN-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-c2cc(F)cc(OC)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H21FN6O2/c1-3-19(31)29(17-7-5-4-6-8-17)9-10-30-23-20(22(25)26-14-27-23)21(28-30)15-11-16(24)13-18(12-15)32-2/h3-8,11-14H,1,9-10H2,2H3,(H2,25,26,27)
InChIKeyYDPSZEHTJMQGGE-UHFFFAOYSA-N
XLogP3.44
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063597
1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 87141549
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide
CID 118063545
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544
N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740852
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-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 137091388
N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide
CID 118063352
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740879
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
3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167125645

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide (CID 118063629) is N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide is C=CC(=O)N(CCn1nc(-c2cc(F)cc(OC)c2)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide?
The InChIKey is YDPSZEHTJMQGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-3-19(31)29(17-7-5-4-6-8-17)9-10-30-23-20(22(25)26-14-27-23)21(28-30)15-11-16(24)13-18(12-15)32-2/h3-8,11-14H,1,9-10H2,2H3,(H2,25,26,27).
What are the key properties of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide?
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide has a molecular weight of 432.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 118063629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).