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

C19H30N6O — CID 71223397

IUPACN-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCCC1
InChIInChI=1S/C19H30N6O/c1-19(2,3)18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-8-11-24-9-6-4-5-7-10-24/h13-14H,4-12H2,1-3H3,(H,20,21,23,26)
InChIKeyXYRCQIQOAKOLDE-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.08
Rot. Bonds5

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

N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 71223397) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
PubChem CID71223397
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC NameN-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCCC1
InChIInChI=1S/C19H30N6O/c1-19(2,3)18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-8-11-24-9-6-4-5-7-10-24/h13-14H,4-12H2,1-3H3,(H,20,21,23,26)
InChIKeyXYRCQIQOAKOLDE-UHFFFAOYSA-N
XLogP3.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (CID 71223397) is N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCCC1.
What is the InChIKey of N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is XYRCQIQOAKOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-19(2,3)18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-8-11-24-9-6-4-5-7-10-24/h13-14H,4-12H2,1-3H3,(H,20,21,23,26).
What are the key properties of N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?
N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 358.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71223397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).