3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one

C21H14FN5O2 — CID 118131102

IUPAC3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one
SMILESNc1ncnc2c1ncn2Cc1oc(=O)c2ccccc2c1-c1ccccc1F
InChIInChI=1S/C21H14FN5O2/c22-15-8-4-3-7-14(15)17-12-5-1-2-6-13(12)21(28)29-16(17)9-27-11-26-18-19(23)24-10-25-20(18)27/h1-8,10-11H,9H2,(H2,23,24,25)
InChIKeyIYYIHAZHUOTJSK-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.37
Rot. Bonds3

About 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one

3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one (PubChem CID 118131102) has the molecular formula C21H14FN5O2 and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one.

Molecular Properties

Compound Name3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one
PubChem CID118131102
Molecular FormulaC21H14FN5O2
Molecular Weight387.37 g/mol
Exact Mass387.11
IUPAC Name3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one
SMILESNc1ncnc2c1ncn2Cc1oc(=O)c2ccccc2c1-c1ccccc1F
InChIInChI=1S/C21H14FN5O2/c22-15-8-4-3-7-14(15)17-12-5-1-2-6-13(12)21(28)29-16(17)9-27-11-26-18-19(23)24-10-25-20(18)27/h1-8,10-11H,9H2,(H2,23,24,25)
InChIKeyIYYIHAZHUOTJSK-UHFFFAOYSA-N
XLogP3.37
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one?
The IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one (CID 118131102) is 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one.
What is the SMILES notation for 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one?
The canonical SMILES for 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one is Nc1ncnc2c1ncn2Cc1oc(=O)c2ccccc2c1-c1ccccc1F.
What is the InChIKey of 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one?
The InChIKey is IYYIHAZHUOTJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O2/c22-15-8-4-3-7-14(15)17-12-5-1-2-6-13(12)21(28)29-16(17)9-27-11-26-18-19(23)24-10-25-20(18)27/h1-8,10-11H,9H2,(H2,23,24,25).
What are the key properties of 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one?
3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one has a molecular weight of 387.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one is sourced from PubChem (CID 118131102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).