9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one

C21H14F2N6O2 — CID 56592817

IUPAC9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C21H14F2N6O2/c22-11-4-5-17-24-9-16(28(17)10-11)19-25-8-14-20(27-19)29(21(30)26-14)15-6-7-31-18-12(15)2-1-3-13(18)23/h1-5,8-10,15H,6-7H2,(H,26,30)/t15-/m1/s1
InChIKeyFDLUTBHAHWHKHA-OAHLLOKOSA-N
MW420.38 g/mol
LogP3.08
Rot. Bonds2

About 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one

9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one (PubChem CID 56592817) has the molecular formula C21H14F2N6O2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
PubChem CID56592817
Molecular FormulaC21H14F2N6O2
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C21H14F2N6O2/c22-11-4-5-17-24-9-16(28(17)10-11)19-25-8-14-20(27-19)29(21(30)26-14)15-6-7-31-18-12(15)2-1-3-13(18)23/h1-5,8-10,15H,6-7H2,(H,26,30)/t15-/m1/s1
InChIKeyFDLUTBHAHWHKHA-OAHLLOKOSA-N
XLogP3.08
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
The IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one (CID 56592817) is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
The canonical SMILES for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CCOc2c(F)cccc21.
What is the InChIKey of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
The InChIKey is FDLUTBHAHWHKHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H14F2N6O2/c22-11-4-5-17-24-9-16(28(17)10-11)19-25-8-14-20(27-19)29(21(30)26-14)15-6-7-31-18-12(15)2-1-3-13(18)23/h1-5,8-10,15H,6-7H2,(H,26,30)/t15-/m1/s1.
What are the key properties of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one has a molecular weight of 420.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one is sourced from PubChem (CID 56592817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).