methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate

C19H28N4O3S — CID 3255811

IUPACmethyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C
InChIInChI=1S/C19H28N4O3S/c1-12(2)27-17-14(11-21-18-16(17)13(3)22-23(18)4)19(25)20-10-8-6-7-9-15(24)26-5/h11-12H,6-10H2,1-5H3,(H,20,25)
InChIKeyVVDROCBIGORXMX-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.24
Rot. Bonds9

About methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate

methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate (PubChem CID 3255811) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate
PubChem CID3255811
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Namemethyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C
InChIInChI=1S/C19H28N4O3S/c1-12(2)27-17-14(11-21-18-16(17)13(3)22-23(18)4)19(25)20-10-8-6-7-9-15(24)26-5/h11-12H,6-10H2,1-5H3,(H,20,25)
InChIKeyVVDROCBIGORXMX-UHFFFAOYSA-N
XLogP3.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate (CID 3255811) is methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C.
What is the InChIKey of methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate?
The InChIKey is VVDROCBIGORXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-12(2)27-17-14(11-21-18-16(17)13(3)22-23(18)4)19(25)20-10-8-6-7-9-15(24)26-5/h11-12H,6-10H2,1-5H3,(H,20,25).
What are the key properties of methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate?
methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate has a molecular weight of 392.53 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]hexanoate is sourced from PubChem (CID 3255811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).