1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine

C23H20F2N6OS — CID 138522259

IUPAC1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(SC(C)C)n(Cc5cc(F)cc(F)c5)c4c3)c12
InChIInChI=1S/C23H20F2N6OS/c1-13(2)33-23-29-21-19(31(23)11-14-6-15(24)8-16(25)7-14)9-17(10-26-21)30-5-4-18-20(30)22(32-3)28-12-27-18/h4-10,12-13H,11H2,1-3H3
InChIKeyQELBHIKCGTZUAU-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.00
Rot. Bonds6

About 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine

1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine (PubChem CID 138522259) has the molecular formula C23H20F2N6OS and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine
PubChem CID138522259
Molecular FormulaC23H20F2N6OS
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(SC(C)C)n(Cc5cc(F)cc(F)c5)c4c3)c12
InChIInChI=1S/C23H20F2N6OS/c1-13(2)33-23-29-21-19(31(23)11-14-6-15(24)8-16(25)7-14)9-17(10-26-21)30-5-4-18-20(30)22(32-3)28-12-27-18/h4-10,12-13H,11H2,1-3H3
InChIKeyQELBHIKCGTZUAU-UHFFFAOYSA-N
XLogP5.00
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine (CID 138522259) is 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine is COc1ncnc2ccn(-c3cnc4nc(SC(C)C)n(Cc5cc(F)cc(F)c5)c4c3)c12.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine?
The InChIKey is QELBHIKCGTZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6OS/c1-13(2)33-23-29-21-19(31(23)11-14-6-15(24)8-16(25)7-14)9-17(10-26-21)30-5-4-18-20(30)22(32-3)28-12-27-18/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine?
1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine has a molecular weight of 466.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine is sourced from PubChem (CID 138522259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).