3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C28H20ClFN6O2 — CID 136929231

IUPAC3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@@H](c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H20ClFN6O2/c1-15(21-13-16-6-5-9-19(29)23(16)28(38)35(21)18-7-3-2-4-8-18)36-27-24(26(31)32-14-33-27)25(34-36)17-10-11-22(37)20(30)12-17/h2-15,37H,1H3,(H2,31,32,33)/t15-/m0/s1
InChIKeyDOUXNWWRIVBFKC-HNNXBMFYSA-N
MW526.96 g/mol
LogP5.49
Rot. Bonds4

About 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 136929231) has the molecular formula C28H20ClFN6O2 and a molecular weight of 526.96 g/mol. Its IUPAC name is 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID136929231
Molecular FormulaC28H20ClFN6O2
Molecular Weight526.96 g/mol
Exact Mass526.13
IUPAC Name3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@@H](c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H20ClFN6O2/c1-15(21-13-16-6-5-9-19(29)23(16)28(38)35(21)18-7-3-2-4-8-18)36-27-24(26(31)32-14-33-27)25(34-36)17-10-11-22(37)20(30)12-17/h2-15,37H,1H3,(H2,31,32,33)/t15-/m0/s1
InChIKeyDOUXNWWRIVBFKC-HNNXBMFYSA-N
XLogP5.49
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 136929231) is 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one is C[C@@H](c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is DOUXNWWRIVBFKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H20ClFN6O2/c1-15(21-13-16-6-5-9-19(29)23(16)28(38)35(21)18-7-3-2-4-8-18)36-27-24(26(31)32-14-33-27)25(34-36)17-10-11-22(37)20(30)12-17/h2-15,37H,1H3,(H2,31,32,33)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 526.96 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 136929231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).