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

C54H38F4N14O4 — CID 137143779

IUPAC2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESCC(c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.CC(c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/2C27H19F2N7O2/c2*1-14(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*2-14,37H,1H3,(H2,30,31,32)
InChIKeyCFSZGFMRXLVIJP-UHFFFAOYSA-N
MW1022.98 g/mol
LogP8.74
Rot. Bonds8

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

2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 137143779) has the molecular formula C54H38F4N14O4 and a molecular weight of 1022.98 g/mol. Its IUPAC name is 2-[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-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID137143779
Molecular FormulaC54H38F4N14O4
Molecular Weight1022.98 g/mol
Exact Mass1022.31
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESCC(c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.CC(c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/2C27H19F2N7O2/c2*1-14(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*2-14,37H,1H3,(H2,30,31,32)
InChIKeyCFSZGFMRXLVIJP-UHFFFAOYSA-N
XLogP8.74
TPSA249.48 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.98
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 2-[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-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one (CID 137143779) is 2-[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-[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-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one is CC(c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.CC(c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[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 CFSZGFMRXLVIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H19F2N7O2/c2*1-14(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*2-14,37H,1H3,(H2,30,31,32).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[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 1022.98 g/mol, XLogP of 8.74, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 137143779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).