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

C21H16F2N6O — CID 138522486

IUPAC1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(C)n(Cc5cc(F)cc(F)c5)c4c3)c12
InChIInChI=1S/C21H16F2N6O/c1-12-27-20-18(29(12)10-13-5-14(22)7-15(23)6-13)8-16(9-24-20)28-4-3-17-19(28)21(30-2)26-11-25-17/h3-9,11H,10H2,1-2H3
InChIKeyYQYNVQQOVYSZEW-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.81
Rot. Bonds4

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

1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine (PubChem CID 138522486) has the molecular formula C21H16F2N6O and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
PubChem CID138522486
Molecular FormulaC21H16F2N6O
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(C)n(Cc5cc(F)cc(F)c5)c4c3)c12
InChIInChI=1S/C21H16F2N6O/c1-12-27-20-18(29(12)10-13-5-14(22)7-15(23)6-13)8-16(9-24-20)28-4-3-17-19(28)21(30-2)26-11-25-17/h3-9,11H,10H2,1-2H3
InChIKeyYQYNVQQOVYSZEW-UHFFFAOYSA-N
XLogP3.81
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)imidazo[4,5-b]pyridin-2-amine
CID 138522296
1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine
CID 138522259
6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine
CID 138522314
5-[1-[(3-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridin-6-yl]-N-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 138522213
6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine
CID 138522329
1-[(3,5-difluorophenyl)methyl]-2-methoxy-6-pyrrolo[2,3-b]pyrazin-5-ylimidazo[4,5-b]pyridine
CID 138522284
1-[(3,5-difluorophenyl)methyl]-2-methyl-6-[3-(1-methylpyrazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]imidazo[4,5-b]pyridine
CID 138522363
4-[5-[1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,3-b]pyrazin-3-yl]-2,2-dimethylbutanoic acid
CID 172743830
4-[2-[4-[5-[1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,3-b]pyrazin-3-yl]pyrazol-1-yl]ethyl]morpholine
CID 138522562
N-(2,2-difluoroethyl)-5-[1-[(3-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,3-b]pyrazin-3-amine
CID 138522379
1-[(3,5-difluorophenyl)methyl]-2-methyl-6-pyrrolo[2,1-f][1,2,4]triazin-5-ylimidazo[4,5-b]pyridine
CID 138522262
6-bromo-1-[(3-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine
CID 138522533

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine (CID 138522486) is 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[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-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine is COc1ncnc2ccn(-c3cnc4nc(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-methylimidazo[4,5-b]pyridine?
The InChIKey is YQYNVQQOVYSZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O/c1-12-27-20-18(29(12)10-13-5-14(22)7-15(23)6-13)8-16(9-24-20)28-4-3-17-19(28)21(30-2)26-11-25-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
1-[(3,5-difluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine has a molecular weight of 406.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 138522486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).