3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid

C19H28N4O3 — CID 120516403

IUPAC3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCCC(C)n1ncc2c(C(=O)N(CCC(=O)O)CC(C)C)cc(C)nc21
InChIInChI=1S/C19H28N4O3/c1-6-14(5)23-18-16(10-20-23)15(9-13(4)21-18)19(26)22(11-12(2)3)8-7-17(24)25/h9-10,12,14H,6-8,11H2,1-5H3,(H,24,25)
InChIKeyZKVRFNWQLAMVEQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.28
Rot. Bonds8

About 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid

3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 120516403) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID120516403
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCCC(C)n1ncc2c(C(=O)N(CCC(=O)O)CC(C)C)cc(C)nc21
InChIInChI=1S/C19H28N4O3/c1-6-14(5)23-18-16(10-20-23)15(9-13(4)21-18)19(26)22(11-12(2)3)8-7-17(24)25/h9-10,12,14H,6-8,11H2,1-5H3,(H,24,25)
InChIKeyZKVRFNWQLAMVEQ-UHFFFAOYSA-N
XLogP3.28
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid with MolForge

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Related Compounds

1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
1-[(2S)-butan-2-yl]-6-methyl-N,N-bis(prop-2-enyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95152320
2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347213
(2R)-2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 119363231
4-[methyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butanoic acid
CID 119346929
1-butan-2-yl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 86877253
N-(3-amino-2-methylpropyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119997513
1-butan-2-yl-6-methyl-N-[2-(methylamino)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 120831658
1-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530906
3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 120538135
3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 120520330
(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide
CID 98129140

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 120516403) is 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid is CCC(C)n1ncc2c(C(=O)N(CCC(=O)O)CC(C)C)cc(C)nc21.
What is the InChIKey of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is ZKVRFNWQLAMVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-6-14(5)23-18-16(10-20-23)15(9-13(4)21-18)19(26)22(11-12(2)3)8-7-17(24)25/h9-10,12,14H,6-8,11H2,1-5H3,(H,24,25).
What are the key properties of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 360.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 120516403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).