N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide

C29H23F2N7O3S — CID 118627660

IUPACN-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
SMILESCC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1nc(-c2cc(F)cc(NS(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C29H23F2N7O3S/c1-16(23-13-22-9-8-19(30)14-37(22)29(39)24(23)17-6-4-3-5-7-17)38-28-25(27(32)33-15-34-28)26(35-38)18-10-20(31)12-21(11-18)36-42(2,40)41/h3-16,36H,1-2H3,(H2,32,33,34)
InChIKeyGIJITJVQDUCVSG-UHFFFAOYSA-N
MW587.61 g/mol
LogP4.61
Rot. Bonds6

About N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide

N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide (PubChem CID 118627660) has the molecular formula C29H23F2N7O3S and a molecular weight of 587.61 g/mol. Its IUPAC name is N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
PubChem CID118627660
Molecular FormulaC29H23F2N7O3S
Molecular Weight587.61 g/mol
Exact Mass587.16
IUPAC NameN-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
SMILESCC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1nc(-c2cc(F)cc(NS(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C29H23F2N7O3S/c1-16(23-13-22-9-8-19(30)14-37(22)29(39)24(23)17-6-4-3-5-7-17)38-28-25(27(32)33-15-34-28)26(35-38)18-10-20(31)12-21(11-18)36-42(2,40)41/h3-16,36H,1-2H3,(H2,32,33,34)
InChIKeyGIJITJVQDUCVSG-UHFFFAOYSA-N
XLogP4.61
TPSA137.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide with MolForge

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Related Compounds

2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 136959659
CID 118630892
CID 118630892
2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 118630945
1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 141471396
N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
CID 168788170
N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 168788187
N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 118131380
3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118573005
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one
CID 122621160
2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53235235
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
CID 140786700
2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731134

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide (CID 118627660) is N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide is CC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1nc(-c2cc(F)cc(NS(C)(=O)=O)c2)c2c(N)ncnc21.
What is the InChIKey of N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide?
The InChIKey is GIJITJVQDUCVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O3S/c1-16(23-13-22-9-8-19(30)14-37(22)29(39)24(23)17-6-4-3-5-7-17)38-28-25(27(32)33-15-34-28)26(35-38)18-10-20(31)12-21(11-18)36-42(2,40)41/h3-16,36H,1-2H3,(H2,32,33,34).
What are the key properties of N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide?
N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide has a molecular weight of 587.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 118627660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).