N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide

C25H22FN7O2 — CID 118063656

IUPACN-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-n2ccc3cc(F)cc(O)c32)c2c(N)ncnc21)Cc1ccccc1
InChIInChI=1S/C25H22FN7O2/c1-2-20(35)31(14-16-6-4-3-5-7-16)10-11-33-24-21(23(27)28-15-29-24)25(30-33)32-9-8-17-12-18(26)13-19(34)22(17)32/h2-9,12-13,15,34H,1,10-11,14H2,(H2,27,28,29)
InChIKeyYMFCFPXKMHKTML-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.41
Rot. Bonds7

About N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide

N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide (PubChem CID 118063656) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide
PubChem CID118063656
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC NameN-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-n2ccc3cc(F)cc(O)c32)c2c(N)ncnc21)Cc1ccccc1
InChIInChI=1S/C25H22FN7O2/c1-2-20(35)31(14-16-6-4-3-5-7-16)10-11-33-24-21(23(27)28-15-29-24)25(30-33)32-9-8-17-12-18(26)13-19(34)22(17)32/h2-9,12-13,15,34H,1,10-11,14H2,(H2,27,28,29)
InChIKeyYMFCFPXKMHKTML-UHFFFAOYSA-N
XLogP3.41
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
6-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 118572891
US10172858, Table 2.62
CID 136088597
US10172858, Table 2.11
CID 136088611
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051
3-[4-Amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515008
3-[4-Amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515009
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one
CID 58515078
3-[4-Amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515101
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one
CID 58515145
3-[4-Amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515152
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one
CID 58515174

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide (CID 118063656) is N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide is C=CC(=O)N(CCn1nc(-n2ccc3cc(F)cc(O)c32)c2c(N)ncnc21)Cc1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide?
The InChIKey is YMFCFPXKMHKTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-2-20(35)31(14-16-6-4-3-5-7-16)10-11-33-24-21(23(27)28-15-29-24)25(30-33)32-9-8-17-12-18(26)13-19(34)22(17)32/h2-9,12-13,15,34H,1,10-11,14H2,(H2,27,28,29).
What are the key properties of N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide?
N-[2-[4-amino-3-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide has a molecular weight of 471.50 g/mol, XLogP of 3.41, 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-(5-fluoro-7-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylprop-2-enamide is sourced from PubChem (CID 118063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).