6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine

C22H21ClFN5O2 — CID 71448860

IUPAC6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine
SMILESCOc1ccc(CNc2nc3cnc(Nc4ccc(F)c(Cl)c4)cc3n2C)cc1OC
InChIInChI=1S/C22H21ClFN5O2/c1-29-18-10-21(27-14-5-6-16(24)15(23)9-14)25-12-17(18)28-22(29)26-11-13-4-7-19(30-2)20(8-13)31-3/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyUTZVWGFSDGWJCY-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.13
Rot. Bonds7

About 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine

6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine (PubChem CID 71448860) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine
PubChem CID71448860
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine
SMILESCOc1ccc(CNc2nc3cnc(Nc4ccc(F)c(Cl)c4)cc3n2C)cc1OC
InChIInChI=1S/C22H21ClFN5O2/c1-29-18-10-21(27-14-5-6-16(24)15(23)9-14)25-12-17(18)28-22(29)26-11-13-4-7-19(30-2)20(8-13)31-3/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyUTZVWGFSDGWJCY-UHFFFAOYSA-N
XLogP5.13
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine (CID 71448860) is 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine is COc1ccc(CNc2nc3cnc(Nc4ccc(F)c(Cl)c4)cc3n2C)cc1OC.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine?
The InChIKey is UTZVWGFSDGWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-29-18-10-21(27-14-5-6-16(24)15(23)9-14)25-12-17(18)28-22(29)26-11-13-4-7-19(30-2)20(8-13)31-3/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine?
6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine has a molecular weight of 441.89 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazo[4,5-c]pyridine-2,6-diamine is sourced from PubChem (CID 71448860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).