N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide

C30H24F2N6O5S — CID 118599342

IUPACN-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2nn([C@H](C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C30H24F2N6O5S/c1-15(28-23(16-6-4-7-18(31)12-16)27(39)24-19(32)8-5-9-22(24)43-28)38-30-25(29(33)34-14-35-30)26(36-38)17-10-11-21(42-2)20(13-17)37-44(3,40)41/h4-15,37H,1-3H3,(H2,33,34,35)/t15-/m1/s1
InChIKeyFQJDPQWNJMRUNA-OAHLLOKOSA-N
MW618.62 g/mol
LogP5.12
Rot. Bonds7

About N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 118599342) has the molecular formula C30H24F2N6O5S and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID118599342
Molecular FormulaC30H24F2N6O5S
Molecular Weight618.62 g/mol
Exact Mass618.15
IUPAC NameN-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2nn([C@H](C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C30H24F2N6O5S/c1-15(28-23(16-6-4-7-18(31)12-16)27(39)24-19(32)8-5-9-22(24)43-28)38-30-25(29(33)34-14-35-30)26(36-38)17-10-11-21(42-2)20(13-17)37-44(3,40)41/h4-15,37H,1-3H3,(H2,33,34,35)/t15-/m1/s1
InChIKeyFQJDPQWNJMRUNA-OAHLLOKOSA-N
XLogP5.12
TPSA155.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide (CID 118599342) is N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(-c2nn([C@H](C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is FQJDPQWNJMRUNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C30H24F2N6O5S/c1-15(28-23(16-6-4-7-18(31)12-16)27(39)24-19(32)8-5-9-22(24)43-28)38-30-25(29(33)34-14-35-30)26(36-38)17-10-11-21(42-2)20(13-17)37-44(3,40)41/h4-15,37H,1-3H3,(H2,33,34,35)/t15-/m1/s1.
What are the key properties of N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 618.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 118599342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).