3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one

C22H15FIN5O2 — CID 118131279

IUPAC3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one
SMILESCC(c1oc(=O)c2ccc(F)cc2c1-c1ccccc1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C22H15FIN5O2/c1-11(29-21-17(19(24)28-29)20(25)26-10-27-21)18-16(12-5-3-2-4-6-12)15-9-13(23)7-8-14(15)22(30)31-18/h2-11H,1H3,(H2,25,26,27)
InChIKeyISHDPLRBBPSYJJ-UHFFFAOYSA-N
MW527.30 g/mol
LogP4.53
Rot. Bonds3

About 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one (PubChem CID 118131279) has the molecular formula C22H15FIN5O2 and a molecular weight of 527.30 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one.

Molecular Properties

Compound Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one
PubChem CID118131279
Molecular FormulaC22H15FIN5O2
Molecular Weight527.30 g/mol
Exact Mass527.03
IUPAC Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one
SMILESCC(c1oc(=O)c2ccc(F)cc2c1-c1ccccc1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C22H15FIN5O2/c1-11(29-21-17(19(24)28-29)20(25)26-10-27-21)18-16(12-5-3-2-4-6-12)15-9-13(23)7-8-14(15)22(30)31-18/h2-11H,1H3,(H2,25,26,27)
InChIKeyISHDPLRBBPSYJJ-UHFFFAOYSA-N
XLogP4.53
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one?
The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one (CID 118131279) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one.
What is the SMILES notation for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one?
The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one is CC(c1oc(=O)c2ccc(F)cc2c1-c1ccccc1)n1nc(I)c2c(N)ncnc21.
What is the InChIKey of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one?
The InChIKey is ISHDPLRBBPSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FIN5O2/c1-11(29-21-17(19(24)28-29)20(25)26-10-27-21)18-16(12-5-3-2-4-6-12)15-9-13(23)7-8-14(15)22(30)31-18/h2-11H,1H3,(H2,25,26,27).
What are the key properties of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one?
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one has a molecular weight of 527.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-fluoro-4-phenylisochromen-1-one is sourced from PubChem (CID 118131279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).