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

C21H16ClFN6O — CID 138522214

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(C)n(Cc5ccc(Cl)c(F)c5)c4c3)c12
InChIInChI=1S/C21H16ClFN6O/c1-12-27-20-18(29(12)10-13-3-4-15(22)16(23)7-13)8-14(9-24-20)28-6-5-17-19(28)21(30-2)26-11-25-17/h3-9,11H,10H2,1-2H3
InChIKeyPFAJMRWWCNDMQN-UHFFFAOYSA-N
MW422.85 g/mol
LogP4.32
Rot. Bonds4

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

1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine (PubChem CID 138522214) has the molecular formula C21H16ClFN6O and a molecular weight of 422.85 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
PubChem CID138522214
Molecular FormulaC21H16ClFN6O
Molecular Weight422.85 g/mol
Exact Mass422.11
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ncnc2ccn(-c3cnc4nc(C)n(Cc5ccc(Cl)c(F)c5)c4c3)c12
InChIInChI=1S/C21H16ClFN6O/c1-12-27-20-18(29(12)10-13-3-4-15(22)16(23)7-13)8-14(9-24-20)28-6-5-17-19(28)21(30-2)26-11-25-17/h3-9,11H,10H2,1-2H3
InChIKeyPFAJMRWWCNDMQN-UHFFFAOYSA-N
XLogP4.32
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine (CID 138522214) is 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine is COc1ncnc2ccn(-c3cnc4nc(C)n(Cc5ccc(Cl)c(F)c5)c4c3)c12.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
The InChIKey is PFAJMRWWCNDMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O/c1-12-27-20-18(29(12)10-13-3-4-15(22)16(23)7-13)8-14(9-24-20)28-6-5-17-19(28)21(30-2)26-11-25-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine?
1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine has a molecular weight of 422.85 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxypyrrolo[3,2-d]pyrimidin-5-yl)-2-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 138522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).