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

C21H17ClN6O — CID 138522216

IUPAC1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(C)n(Cc5cccc(Cl)c5)c4c3)c12
InChIInChI=1S/C21H17ClN6O/c1-13-26-20-18(28(13)11-14-4-3-5-15(22)8-14)9-16(10-23-20)27-7-6-17-19(27)21(29-2)25-12-24-17/h3-10,12H,11H2,1-2H3
InChIKeyQLPGEGBRCUBTCP-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.18
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine (PubChem CID 138522216) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
PubChem CID138522216
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC Name1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(C)n(Cc5cccc(Cl)c5)c4c3)c12
InChIInChI=1S/C21H17ClN6O/c1-13-26-20-18(28(13)11-14-4-3-5-15(22)8-14)9-16(10-23-20)27-7-6-17-19(27)21(29-2)25-12-24-17/h3-10,12H,11H2,1-2H3
InChIKeyQLPGEGBRCUBTCP-UHFFFAOYSA-N
XLogP4.18
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine (CID 138522216) is 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine is COc1ncnc2ccn(-c3cnc4nc(C)n(Cc5cccc(Cl)c5)c4c3)c12.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The InChIKey is QLPGEGBRCUBTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O/c1-13-26-20-18(28(13)11-14-4-3-5-15(22)8-14)9-16(10-23-20)27-7-6-17-19(27)21(29-2)25-12-24-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine has a molecular weight of 404.86 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 138522216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).