N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide

C20H32N6O — CID 71223161

IUPACN-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCCCCC1
InChIInChI=1S/C20H32N6O/c1-20(2,3)19(27)24-17-16-14-23-26(18(16)22-15-21-17)13-9-8-12-25-10-6-4-5-7-11-25/h14-15H,4-13H2,1-3H3,(H,21,22,24,27)
InChIKeyOWTIHQUNWMBJJI-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.47
Rot. Bonds6

About N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide

N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 71223161) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
PubChem CID71223161
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC NameN-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCCCCC1
InChIInChI=1S/C20H32N6O/c1-20(2,3)19(27)24-17-16-14-23-26(18(16)22-15-21-17)13-9-8-12-25-10-6-4-5-7-11-25/h14-15H,4-13H2,1-3H3,(H,21,22,24,27)
InChIKeyOWTIHQUNWMBJJI-UHFFFAOYSA-N
XLogP3.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (CID 71223161) is N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCCCCC1.
What is the InChIKey of N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is OWTIHQUNWMBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-20(2,3)19(27)24-17-16-14-23-26(18(16)22-15-21-17)13-9-8-12-25-10-6-4-5-7-11-25/h14-15H,4-13H2,1-3H3,(H,21,22,24,27).
What are the key properties of N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 372.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71223161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).