3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine

C21H16ClFN6O — CID 137368585

IUPAC3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine
SMILESCOc1ccc(-c2cnc3ccc(NCc4nc5nc(F)ccc5[nH]4)cn23)c(Cl)c1
InChIInChI=1S/C21H16ClFN6O/c1-30-13-3-4-14(15(22)8-13)17-9-25-20-7-2-12(11-29(17)20)24-10-19-26-16-5-6-18(23)27-21(16)28-19/h2-9,11,24H,10H2,1H3,(H,26,27,28)
InChIKeyFSKACOIXKDOFGH-UHFFFAOYSA-N
MW422.85 g/mol
LogP4.69
Rot. Bonds5

About 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine

3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine (PubChem CID 137368585) has the molecular formula C21H16ClFN6O and a molecular weight of 422.85 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine
PubChem CID137368585
Molecular FormulaC21H16ClFN6O
Molecular Weight422.85 g/mol
Exact Mass422.11
IUPAC Name3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine
SMILESCOc1ccc(-c2cnc3ccc(NCc4nc5nc(F)ccc5[nH]4)cn23)c(Cl)c1
InChIInChI=1S/C21H16ClFN6O/c1-30-13-3-4-14(15(22)8-13)17-9-25-20-7-2-12(11-29(17)20)24-10-19-26-16-5-6-18(23)27-21(16)28-19/h2-9,11,24H,10H2,1H3,(H,26,27,28)
InChIKeyFSKACOIXKDOFGH-UHFFFAOYSA-N
XLogP4.69
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine (CID 137368585) is 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine is COc1ccc(-c2cnc3ccc(NCc4nc5nc(F)ccc5[nH]4)cn23)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
The InChIKey is FSKACOIXKDOFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O/c1-30-13-3-4-14(15(22)8-13)17-9-25-20-7-2-12(11-29(17)20)24-10-19-26-16-5-6-18(23)27-21(16)28-19/h2-9,11,24H,10H2,1H3,(H,26,27,28).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine has a molecular weight of 422.85 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-N-[(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-amine is sourced from PubChem (CID 137368585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).