6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one

C22H15F2N5O2 — CID 53235314

IUPAC6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C22H15F2N5O2/c1-11(29-22-18-21(26-9-25-18)27-10-28-22)20-17(12-3-2-4-13(23)7-12)19(30)15-8-14(24)5-6-16(15)31-20/h2-11H,1H3,(H2,25,26,27,28,29)/t11-/m1/s1
InChIKeyZXRCPILJODBCHJ-LLVKDONJSA-N
MW419.39 g/mol
LogP4.58
Rot. Bonds4

About 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one

6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one (PubChem CID 53235314) has the molecular formula C22H15F2N5O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
PubChem CID53235314
Molecular FormulaC22H15F2N5O2
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC Name6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C22H15F2N5O2/c1-11(29-22-18-21(26-9-25-18)27-10-28-22)20-17(12-3-2-4-13(23)7-12)19(30)15-8-14(24)5-6-16(15)31-20/h2-11H,1H3,(H2,25,26,27,28,29)/t11-/m1/s1
InChIKeyZXRCPILJODBCHJ-LLVKDONJSA-N
XLogP4.58
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The IUPAC name of 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one (CID 53235314) is 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one.
What is the SMILES notation for 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The canonical SMILES for 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The InChIKey is ZXRCPILJODBCHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H15F2N5O2/c1-11(29-22-18-21(26-9-25-18)27-10-28-22)20-17(12-3-2-4-13(23)7-12)19(30)15-8-14(24)5-6-16(15)31-20/h2-11H,1H3,(H2,25,26,27,28,29)/t11-/m1/s1.
What are the key properties of 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one has a molecular weight of 419.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one is sourced from PubChem (CID 53235314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).