[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate

C22H22N6O3S — CID 171494860

IUPAC[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(-n2c(-c3cccnc3N)nc3ccc(N4CCC4)nc32)cc1
InChIInChI=1S/C22H22N6O3S/c1-32(29,30)31-14-15-5-7-16(8-6-15)28-21(17-4-2-11-24-20(17)23)25-18-9-10-19(26-22(18)28)27-12-3-13-27/h2,4-11H,3,12-14H2,1H3,(H2,23,24)
InChIKeyOBJFIQGPJOQOMY-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.75
Rot. Bonds6

About [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate

[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate (PubChem CID 171494860) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate
PubChem CID171494860
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(-n2c(-c3cccnc3N)nc3ccc(N4CCC4)nc32)cc1
InChIInChI=1S/C22H22N6O3S/c1-32(29,30)31-14-15-5-7-16(8-6-15)28-21(17-4-2-11-24-20(17)23)25-18-9-10-19(26-22(18)28)27-12-3-13-27/h2,4-11H,3,12-14H2,1H3,(H2,23,24)
InChIKeyOBJFIQGPJOQOMY-UHFFFAOYSA-N
XLogP2.75
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[4-(aminomethyl)phenyl]-5-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
CID 67305562
4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine
CID 171493979
3-[2-(2-amino-3-pyridinyl)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]imidazo[4,5-b]pyridin-5-yl]-1,3-oxazolidin-2-one
CID 171494769
3-[2-(2-amino-3-pyridinyl)-3-(4-ethylphenyl)imidazo[4,5-b]pyridin-5-yl]-1,3-oxazolidin-2-one;ethane
CID 171496245
lithium 2-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]acetate
CID 58345222
3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171601152
[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate
CID 177317078
3-[3-(4-propylphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 170204603
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)carbamate
CID 171563508
3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171496183
3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-(5-methylpyrimidin-2-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171599467
[4-[2-(2-amino-3-pyridinyl)-5-(fluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171494619

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate (CID 171494860) is [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(-n2c(-c3cccnc3N)nc3ccc(N4CCC4)nc32)cc1.
What is the InChIKey of [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate?
The InChIKey is OBJFIQGPJOQOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-32(29,30)31-14-15-5-7-16(8-6-15)28-21(17-4-2-11-24-20(17)23)25-18-9-10-19(26-22(18)28)27-12-3-13-27/h2,4-11H,3,12-14H2,1H3,(H2,23,24).
What are the key properties of [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate?
[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate has a molecular weight of 450.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 171494860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).