N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide

C21H32N6O2 — CID 43045278

IUPACN-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2cc(C)nc3c2cnn3C(C)C)CC1
InChIInChI=1S/C21H32N6O2/c1-5-6-7-22-19(28)14-25-8-10-26(11-9-25)21(29)17-12-16(4)24-20-18(17)13-23-27(20)15(2)3/h12-13,15H,5-11,14H2,1-4H3,(H,22,28)
InChIKeyNCNLDJSZHBLBSB-UHFFFAOYSA-N
MW400.53 g/mol
LogP1.99
Rot. Bonds7

About N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide

N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide (PubChem CID 43045278) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide
PubChem CID43045278
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2cc(C)nc3c2cnn3C(C)C)CC1
InChIInChI=1S/C21H32N6O2/c1-5-6-7-22-19(28)14-25-8-10-26(11-9-25)21(29)17-12-16(4)24-20-18(17)13-23-27(20)15(2)3/h12-13,15H,5-11,14H2,1-4H3,(H,22,28)
InChIKeyNCNLDJSZHBLBSB-UHFFFAOYSA-N
XLogP1.99
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55429159
2-[4-[6-(2,5-dimethylthiophen-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55508241
[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 110882472
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 30951385
2-[4-[6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 78835364
[4-(methylaminomethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119542694
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 17481606
N-benzyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetamide
CID 30458644
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119409294
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560611
8-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]octanoic acid
CID 120535674
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110921318

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide (CID 43045278) is N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)c2cc(C)nc3c2cnn3C(C)C)CC1.
What is the InChIKey of N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is NCNLDJSZHBLBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-5-6-7-22-19(28)14-25-8-10-26(11-9-25)21(29)17-12-16(4)24-20-18(17)13-23-27(20)15(2)3/h12-13,15H,5-11,14H2,1-4H3,(H,22,28).
What are the key properties of N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide?
N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 43045278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).