5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C21H25ClN4O2S — CID 134455442

IUPAC5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOCc1ccc(Nc2cc(Cl)nc3c2nc(C)n3C2CCCCO2)c(SC)c1
InChIInChI=1S/C21H25ClN4O2S/c1-13-23-20-16(24-15-8-7-14(12-27-2)10-17(15)29-3)11-18(22)25-21(20)26(13)19-6-4-5-9-28-19/h7-8,10-11,19H,4-6,9,12H2,1-3H3,(H,24,25)
InChIKeyLQXLAWHEHXOTLQ-UHFFFAOYSA-N
MW432.98 g/mol
LogP5.70
Rot. Bonds6

About 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455442) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455442
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOCc1ccc(Nc2cc(Cl)nc3c2nc(C)n3C2CCCCO2)c(SC)c1
InChIInChI=1S/C21H25ClN4O2S/c1-13-23-20-16(24-15-8-7-14(12-27-2)10-17(15)29-3)11-18(22)25-21(20)26(13)19-6-4-5-9-28-19/h7-8,10-11,19H,4-6,9,12H2,1-3H3,(H,24,25)
InChIKeyLQXLAWHEHXOTLQ-UHFFFAOYSA-N
XLogP5.70
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455442) is 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COCc1ccc(Nc2cc(Cl)nc3c2nc(C)n3C2CCCCO2)c(SC)c1.
What is the InChIKey of 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is LQXLAWHEHXOTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-13-23-20-16(24-15-8-7-14(12-27-2)10-17(15)29-3)11-18(22)25-21(20)26(13)19-6-4-5-9-28-19/h7-8,10-11,19H,4-6,9,12H2,1-3H3,(H,24,25).
What are the key properties of 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 432.98 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).