3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one

C27H19FN6O2 — CID 118131351

IUPAC3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H19FN6O2/c1-15(24-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)27(35)36-24)34-26-22(25(29)31-14-32-26)23(33-34)17-11-18(28)13-30-12-17/h2-15H,1H3,(H2,29,31,32)
InChIKeyZMAVCMCEKZFBNO-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.99
Rot. Bonds4

About 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one

3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one (PubChem CID 118131351) has the molecular formula C27H19FN6O2 and a molecular weight of 478.49 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one
PubChem CID118131351
Molecular FormulaC27H19FN6O2
Molecular Weight478.49 g/mol
Exact Mass478.16
IUPAC Name3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H19FN6O2/c1-15(24-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)27(35)36-24)34-26-22(25(29)31-14-32-26)23(33-34)17-11-18(28)13-30-12-17/h2-15H,1H3,(H2,29,31,32)
InChIKeyZMAVCMCEKZFBNO-UHFFFAOYSA-N
XLogP4.99
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
The IUPAC name of 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one (CID 118131351) is 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
The canonical SMILES for 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
The InChIKey is ZMAVCMCEKZFBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O2/c1-15(24-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)27(35)36-24)34-26-22(25(29)31-14-32-26)23(33-34)17-11-18(28)13-30-12-17/h2-15H,1H3,(H2,29,31,32).
What are the key properties of 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one has a molecular weight of 478.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(5-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one is sourced from PubChem (CID 118131351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).