2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one

C27H19F2N7O2 — CID 136929230

IUPAC2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESC[C@H](c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H19F2N7O2/c1-14(25-33-19-9-5-8-17(28)21(19)27(38)35(25)16-6-3-2-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(37)18(29)12-15/h2-14,37H,1H3,(H2,30,31,32)/t14-/m1/s1
InChIKeyOFPLYYGCZFHYBL-CQSZACIVSA-N
MW511.49 g/mol
LogP4.37
Rot. Bonds4

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

2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 136929230) has the molecular formula C27H19F2N7O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID136929230
Molecular FormulaC27H19F2N7O2
Molecular Weight511.49 g/mol
Exact Mass511.16
IUPAC Name2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESC[C@H](c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H19F2N7O2/c1-14(25-33-19-9-5-8-17(28)21(19)27(38)35(25)16-6-3-2-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(37)18(29)12-15/h2-14,37H,1H3,(H2,30,31,32)/t14-/m1/s1
InChIKeyOFPLYYGCZFHYBL-CQSZACIVSA-N
XLogP4.37
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one (CID 136929230) is 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one is C[C@H](c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is OFPLYYGCZFHYBL-CQSZACIVSA-N. The full InChI is InChI=1S/C27H19F2N7O2/c1-14(25-33-19-9-5-8-17(28)21(19)27(38)35(25)16-6-3-2-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(37)18(29)12-15/h2-14,37H,1H3,(H2,30,31,32)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 511.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 136929230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).