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

C17H27N7O — CID 71223439

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C17H27N7O/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25)
InChIKeyXYKWQTFEUOCNEB-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.23
Rot. Bonds6

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea (PubChem CID 71223439) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
PubChem CID71223439
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C17H27N7O/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25)
InChIKeyXYKWQTFEUOCNEB-UHFFFAOYSA-N
XLogP2.23
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea (CID 71223439) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea is CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The InChIKey is XYKWQTFEUOCNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea has a molecular weight of 345.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea is sourced from PubChem (CID 71223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).