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

C18H28N6O — CID 71223208

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H28N6O/c1-18(2,3)17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-6-4-5-7-9-23/h12-13H,4-11H2,1-3H3,(H,19,20,22,25)
InChIKeyHDLXLNIMCQPPKU-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.69
Rot. Bonds4

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

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 71223208) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
PubChem CID71223208
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H28N6O/c1-18(2,3)17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-6-4-5-7-9-23/h12-13H,4-11H2,1-3H3,(H,19,20,22,25)
InChIKeyHDLXLNIMCQPPKU-UHFFFAOYSA-N
XLogP2.69
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (CID 71223208) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is HDLXLNIMCQPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-18(2,3)17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-6-4-5-7-9-23/h12-13H,4-11H2,1-3H3,(H,19,20,22,25).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 344.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71223208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).