N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide

C23H23FN6O2 — CID 118063544

IUPACN-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
SMILESCCC(=O)N(CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21)Cc1ccccc1
InChIInChI=1S/C23H23FN6O2/c1-2-19(32)29(13-15-6-4-3-5-7-15)8-9-30-23-20(22(25)26-14-27-23)21(28-30)16-10-17(24)12-18(31)11-16/h3-7,10-12,14,31H,2,8-9,13H2,1H3,(H2,25,26,27)
InChIKeyJYYGSOAASZXCDO-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.36
Rot. Bonds7

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

N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide (PubChem CID 118063544) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
PubChem CID118063544
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC NameN-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
SMILESCCC(=O)N(CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21)Cc1ccccc1
InChIInChI=1S/C23H23FN6O2/c1-2-19(32)29(13-15-6-4-3-5-7-15)8-9-30-23-20(22(25)26-14-27-23)21(28-30)16-10-17(24)12-18(31)11-16/h3-7,10-12,14,31H,2,8-9,13H2,1H3,(H2,25,26,27)
InChIKeyJYYGSOAASZXCDO-UHFFFAOYSA-N
XLogP3.36
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide?
The IUPAC name of N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide (CID 118063544) is N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide.
What is the SMILES notation for N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide?
The canonical SMILES for N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide is CCC(=O)N(CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21)Cc1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide?
The InChIKey is JYYGSOAASZXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-2-19(32)29(13-15-6-4-3-5-7-15)8-9-30-23-20(22(25)26-14-27-23)21(28-30)16-10-17(24)12-18(31)11-16/h3-7,10-12,14,31H,2,8-9,13H2,1H3,(H2,25,26,27).
What are the key properties of N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide?
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide has a molecular weight of 434.48 g/mol, XLogP of 3.36, 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-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide is sourced from PubChem (CID 118063544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).