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

C20H23FN6O — CID 71223232

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN6O/c21-16-7-5-15(6-8-16)20(28)25-18-17-13-24-27(19(17)23-14-22-18)12-11-26-9-3-1-2-4-10-26/h5-8,13-14H,1-4,9-12H2,(H,22,23,25,28)
InChIKeyYOAYREJMPDJKKK-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.09
Rot. Bonds5

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

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide (PubChem CID 71223232) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide
PubChem CID71223232
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN6O/c21-16-7-5-15(6-8-16)20(28)25-18-17-13-24-27(19(17)23-14-22-18)12-11-26-9-3-1-2-4-10-26/h5-8,13-14H,1-4,9-12H2,(H,22,23,25,28)
InChIKeyYOAYREJMPDJKKK-UHFFFAOYSA-N
XLogP3.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.09
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]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide (CID 71223232) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide?
The InChIKey is YOAYREJMPDJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c21-16-7-5-15(6-8-16)20(28)25-18-17-13-24-27(19(17)23-14-22-18)12-11-26-9-3-1-2-4-10-26/h5-8,13-14H,1-4,9-12H2,(H,22,23,25,28).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorobenzamide has a molecular weight of 382.44 g/mol, XLogP of 3.09, 5 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]-4-fluorobenzamide is sourced from PubChem (CID 71223232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).