9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine

C22H17F2N5O — CID 141441318

IUPAC9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine
SMILESCC(C1=C(c2ccccc2F)Cc2cc(F)ccc2O1)n1cnc2c(N)ncnc21
InChIInChI=1S/C22H17F2N5O/c1-12(29-11-28-19-21(25)26-10-27-22(19)29)20-16(15-4-2-3-5-17(15)24)9-13-8-14(23)6-7-18(13)30-20/h2-8,10-12H,9H2,1H3,(H2,25,26,27)
InChIKeyJZFNEJLHBLYNGE-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.29
Rot. Bonds3

About 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine

9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine (PubChem CID 141441318) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine
PubChem CID141441318
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine
SMILESCC(C1=C(c2ccccc2F)Cc2cc(F)ccc2O1)n1cnc2c(N)ncnc21
InChIInChI=1S/C22H17F2N5O/c1-12(29-11-28-19-21(25)26-10-27-22(19)29)20-16(15-4-2-3-5-17(15)24)9-13-8-14(23)6-7-18(13)30-20/h2-8,10-12H,9H2,1H3,(H2,25,26,27)
InChIKeyJZFNEJLHBLYNGE-UHFFFAOYSA-N
XLogP4.29
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine?
The IUPAC name of 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine (CID 141441318) is 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine.
What is the SMILES notation for 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine?
The canonical SMILES for 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine is CC(C1=C(c2ccccc2F)Cc2cc(F)ccc2O1)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine?
The InChIKey is JZFNEJLHBLYNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c1-12(29-11-28-19-21(25)26-10-27-22(19)29)20-16(15-4-2-3-5-17(15)24)9-13-8-14(23)6-7-18(13)30-20/h2-8,10-12H,9H2,1H3,(H2,25,26,27).
What are the key properties of 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine?
9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine has a molecular weight of 405.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine is sourced from PubChem (CID 141441318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).