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

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Related Compounds

6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 158470713
1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 158500786
N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
CID 160836521
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]propan-1-ol
CID 158225486
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-propan-2-ylurea
CID 161196366
N-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]-N-methylbutan-1-amine
CID 134084278
1-benzyl-N,N-dibutyl-3-tert-butylpyrazole-4-sulfonamide
CID 42284277
N-methyl-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]butan-1-amine
CID 3916899
N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-methylbutan-1-amine
CID 134084372
N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(3-phenylphenyl)methyl]ethanamine
CID 166315017

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).