N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide

C22H21BrN6O2 — CID 70681031

IUPACN-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc3ncc(Br)c(NCCCNC(=O)c4cccnc4)c3[nH]2)cc1
InChIInChI=1S/C22H21BrN6O2/c1-31-16-7-5-14(6-8-16)20-28-19-18(17(23)13-27-21(19)29-20)25-10-3-11-26-22(30)15-4-2-9-24-12-15/h2,4-9,12-13H,3,10-11H2,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeyZEEVDVUFURMNEH-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.02
Rot. Bonds8

About N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide

N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide (PubChem CID 70681031) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide
PubChem CID70681031
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC NameN-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc3ncc(Br)c(NCCCNC(=O)c4cccnc4)c3[nH]2)cc1
InChIInChI=1S/C22H21BrN6O2/c1-31-16-7-5-14(6-8-16)20-28-19-18(17(23)13-27-21(19)29-20)25-10-3-11-26-22(30)15-4-2-9-24-12-15/h2,4-9,12-13H,3,10-11H2,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeyZEEVDVUFURMNEH-UHFFFAOYSA-N
XLogP4.02
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide (CID 70681031) is N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide is COc1ccc(-c2nc3ncc(Br)c(NCCCNC(=O)c4cccnc4)c3[nH]2)cc1.
What is the InChIKey of N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide?
The InChIKey is ZEEVDVUFURMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c1-31-16-7-5-14(6-8-16)20-28-19-18(17(23)13-27-21(19)29-20)25-10-3-11-26-22(30)15-4-2-9-24-12-15/h2,4-9,12-13H,3,10-11H2,1H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide?
N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide has a molecular weight of 481.35 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-bromo-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 70681031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).