2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid

C20H22N4O5 — CID 120519814

IUPAC2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cnc2c(cnn2Cc2ccc(OC)cc2OC)c1
InChIInChI=1S/C20H22N4O5/c1-4-23(12-18(25)26)20(27)15-7-14-10-22-24(19(14)21-9-15)11-13-5-6-16(28-2)8-17(13)29-3/h5-10H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyAFEJGHIYRPPNQS-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.04
Rot. Bonds8

About 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid

2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid (PubChem CID 120519814) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
PubChem CID120519814
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cnc2c(cnn2Cc2ccc(OC)cc2OC)c1
InChIInChI=1S/C20H22N4O5/c1-4-23(12-18(25)26)20(27)15-7-14-10-22-24(19(14)21-9-15)11-13-5-6-16(28-2)8-17(13)29-3/h5-10H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyAFEJGHIYRPPNQS-UHFFFAOYSA-N
XLogP2.04
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-N-(2-ethylbutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 39482906
N,1-bis[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632444
1-[(2,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632859
1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 124613648
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-methoxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55724733
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
N-(1-amino-2-methylpropan-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 119523052
[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862511
N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119998253
[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835749
1-[(2,4-dimethoxyphenyl)methyl]-N-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55631434
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55796905

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid (CID 120519814) is 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1cnc2c(cnn2Cc2ccc(OC)cc2OC)c1.
What is the InChIKey of 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid?
The InChIKey is AFEJGHIYRPPNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-23(12-18(25)26)20(27)15-7-14-10-22-24(19(14)21-9-15)11-13-5-6-16(28-2)8-17(13)29-3/h5-10H,4,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid?
2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid is sourced from PubChem (CID 120519814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).