N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine

C25H28N4 — CID 158888820

IUPACN-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cccc(-c2ccc3cn(Cc4ccccc4)nc3n2)c1
InChIInChI=1S/C25H28N4/c1-3-4-15-28(2)17-21-11-8-12-22(16-21)24-14-13-23-19-29(27-25(23)26-24)18-20-9-6-5-7-10-20/h5-14,16,19H,3-4,15,17-18H2,1-2H3
InChIKeyJDYQZRKRMDOJBY-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.38
Rot. Bonds8

About N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine

N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine (PubChem CID 158888820) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine
PubChem CID158888820
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC NameN-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cccc(-c2ccc3cn(Cc4ccccc4)nc3n2)c1
InChIInChI=1S/C25H28N4/c1-3-4-15-28(2)17-21-11-8-12-22(16-21)24-14-13-23-19-29(27-25(23)26-24)18-20-9-6-5-7-10-20/h5-14,16,19H,3-4,15,17-18H2,1-2H3
InChIKeyJDYQZRKRMDOJBY-UHFFFAOYSA-N
XLogP5.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine 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 N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine (CID 158888820) is N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cccc(-c2ccc3cn(Cc4ccccc4)nc3n2)c1.
What is the InChIKey of N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine?
The InChIKey is JDYQZRKRMDOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4/c1-3-4-15-28(2)17-21-11-8-12-22(16-21)24-14-13-23-19-29(27-25(23)26-24)18-20-9-6-5-7-10-20/h5-14,16,19H,3-4,15,17-18H2,1-2H3.
What are the key properties of N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine?
N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine has a molecular weight of 384.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 158888820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).