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

C17H25N7O — CID 71223519

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1
InChIInChI=1S/C17H25N7O/c25-17(21-13-5-6-13)22-15-14-11-20-24(16(14)19-12-18-15)10-9-23-7-3-1-2-4-8-23/h11-13H,1-10H2,(H2,18,19,21,22,25)
InChIKeyRAQHEQUMRQUTAY-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.99
Rot. Bonds5

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea (PubChem CID 71223519) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea
PubChem CID71223519
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1
InChIInChI=1S/C17H25N7O/c25-17(21-13-5-6-13)22-15-14-11-20-24(16(14)19-12-18-15)10-9-23-7-3-1-2-4-8-23/h11-13H,1-10H2,(H2,18,19,21,22,25)
InChIKeyRAQHEQUMRQUTAY-UHFFFAOYSA-N
XLogP1.99
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.99
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-cyclopropylurea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea (CID 71223519) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea?
The InChIKey is RAQHEQUMRQUTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c25-17(21-13-5-6-13)22-15-14-11-20-24(16(14)19-12-18-15)10-9-23-7-3-1-2-4-8-23/h11-13H,1-10H2,(H2,18,19,21,22,25).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea has a molecular weight of 343.44 g/mol, XLogP of 1.99, 5 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-cyclopropylurea is sourced from PubChem (CID 71223519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).