(E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine

C22H22Cl2N6O3 — CID 172606396

IUPAC(E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine
SMILESCON/C=C(/c1cc(OC)c(OC)cc1Cl)c1cn(Cc2nc3nc(Cl)ccc3[nH]2)nc1C
InChIInChI=1S/C22H22Cl2N6O3/c1-12-15(10-30(29-12)11-21-26-17-5-6-20(24)27-22(17)28-21)14(9-25-33-4)13-7-18(31-2)19(32-3)8-16(13)23/h5-10,25H,11H2,1-4H3,(H,26,27,28)/b14-9-
InChIKeyCVNBHQVLUNXTNM-ZROIWOOFSA-N
MW489.36 g/mol
LogP4.38
Rot. Bonds8

About (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine

(E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine (PubChem CID 172606396) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine.

Molecular Properties

Compound Name(E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine
PubChem CID172606396
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name(E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine
SMILESCON/C=C(/c1cc(OC)c(OC)cc1Cl)c1cn(Cc2nc3nc(Cl)ccc3[nH]2)nc1C
InChIInChI=1S/C22H22Cl2N6O3/c1-12-15(10-30(29-12)11-21-26-17-5-6-20(24)27-22(17)28-21)14(9-25-33-4)13-7-18(31-2)19(32-3)8-16(13)23/h5-10,25H,11H2,1-4H3,(H,26,27,28)/b14-9-
InChIKeyCVNBHQVLUNXTNM-ZROIWOOFSA-N
XLogP4.38
TPSA99.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[5-(2-chloro-4,5-dimethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine
CID 137368571
2-[[5-(2-chloro-4,5-dimethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-5-fluoro-1H-imidazo[4,5-b]pyridine
CID 137368580
5-chloro-2-[[5-(2-chloro-4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine
CID 137368834
Dy-9760e
CID 9937902
N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine
CID 16187530
6-chloro-2-(3,4-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-1H-imidazo[4,5-b]pyridin-7-amine
CID 127040661
N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
CID 155539017
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168270861
2-(2-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-imidazo[4,5-c]pyridin-4-amine
CID 117770171
US9999619, Example 239
CID 67391479
6-(3,4-dimethoxyphenyl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526264
(1E)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-2-{5H-[1,2,4]triazino[5,6-b]indol-3-yl}hydrazine
CID 91895910

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine?
The IUPAC name of (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine (CID 172606396) is (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine.
What is the SMILES notation for (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine?
The canonical SMILES for (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine is CON/C=C(/c1cc(OC)c(OC)cc1Cl)c1cn(Cc2nc3nc(Cl)ccc3[nH]2)nc1C.
What is the InChIKey of (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine?
The InChIKey is CVNBHQVLUNXTNM-ZROIWOOFSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c1-12-15(10-30(29-12)11-21-26-17-5-6-20(24)27-22(17)28-21)14(9-25-33-4)13-7-18(31-2)19(32-3)8-16(13)23/h5-10,25H,11H2,1-4H3,(H,26,27,28)/b14-9-.
What are the key properties of (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine?
(E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine has a molecular weight of 489.36 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chloro-4,5-dimethoxyphenyl)-2-[1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methylpyrazol-4-yl]-N-methoxyethenamine is sourced from PubChem (CID 172606396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).