N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide

C22H25N5O2 — CID 129248512

IUPACN-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cnc2nc(N3CCC(CO)C3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H25N5O2/c1-3-20(29)25(2)18-11-19-21(23-12-18)24-22(26-10-9-17(13-26)15-28)27(19)14-16-7-5-4-6-8-16/h3-8,11-12,17,28H,1,9-10,13-15H2,2H3
InChIKeyPIXXMMKGODQEHQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.45
Rot. Bonds6

About N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide

N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide (PubChem CID 129248512) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
PubChem CID129248512
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cnc2nc(N3CCC(CO)C3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H25N5O2/c1-3-20(29)25(2)18-11-19-21(23-12-18)24-22(26-10-9-17(13-26)15-28)27(19)14-16-7-5-4-6-8-16/h3-8,11-12,17,28H,1,9-10,13-15H2,2H3
InChIKeyPIXXMMKGODQEHQ-UHFFFAOYSA-N
XLogP2.45
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[1-benzyl-6-(methylamino)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-3-yl]methanol
CID 129275581
N-[1-benzyl-2-(8-hydroxy-5-azatricyclo[4.3.0.01,4]nonan-5-yl)imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
CID 129275421
N-[1-benzyl-2-[(1-methylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide;ethane
CID 145332848
1-benzyl-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylimidazo[4,5-b]pyridin-6-amine
CID 129275575
N-[(3S)-1-[1-benzyl-6-(methylamino)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-3-yl]acetamide
CID 129274837
1-benzyl-6-bromo-2-chloroimidazo[4,5-b]pyridine;1-benzyl-6-bromo-N-(oxan-4-yl)imidazo[4,5-b]pyridin-2-amine;1-benzyl-6-ethyl-N-(oxan-4-yl)imidazo[4,5-b]pyridin-2-amine;N-[1-benzyl-2-(oxan-4-ylamino)imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide;methanamine;oxan-4-amine;prop-2-enoyl chloride
CID 159839848
4-[1-benzyl-2-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 121375800
N-(1-benzyl-3-methyl-2-oxoimidazo[4,5-b]pyridin-6-yl)-N-methylacetamide
CID 129248472
1-[1-[(4-fluoro-3-methylphenyl)methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]pyrrolidin-3-amine
CID 150154096
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methanol
CID 71649983
2-[[1-(1-benzylbenzimidazol-2-yl)piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
CID 3065666

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide (CID 129248512) is N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cnc2nc(N3CCC(CO)C3)n(Cc3ccccc3)c2c1.
What is the InChIKey of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
The InChIKey is PIXXMMKGODQEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-20(29)25(2)18-11-19-21(23-12-18)24-22(26-10-9-17(13-26)15-28)27(19)14-16-7-5-4-6-8-16/h3-8,11-12,17,28H,1,9-10,13-15H2,2H3.
What are the key properties of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 129248512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).