6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine

C13H9ClN4O — CID 104544727

IUPAC6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine
SMILESClc1nc(-c2ccc3c(c2)CCO3)c2cn[nH]c2n1
InChIInChI=1S/C13H9ClN4O/c14-13-16-11(9-6-15-18-12(9)17-13)8-1-2-10-7(5-8)3-4-19-10/h1-2,5-6H,3-4H2,(H,15,16,17,18)
InChIKeyONYGLHDZASOHAO-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.61
Rot. Bonds1

About 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine

6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 104544727) has the molecular formula C13H9ClN4O and a molecular weight of 272.69 g/mol. Its IUPAC name is 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID104544727
Molecular FormulaC13H9ClN4O
Molecular Weight272.69 g/mol
Exact Mass272.05
IUPAC Name6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine
SMILESClc1nc(-c2ccc3c(c2)CCO3)c2cn[nH]c2n1
InChIInChI=1S/C13H9ClN4O/c14-13-16-11(9-6-15-18-12(9)17-13)8-1-2-10-7(5-8)3-4-19-10/h1-2,5-6H,3-4H2,(H,15,16,17,18)
InChIKeyONYGLHDZASOHAO-UHFFFAOYSA-N
XLogP2.61
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine (CID 104544727) is 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine is Clc1nc(-c2ccc3c(c2)CCO3)c2cn[nH]c2n1.
What is the InChIKey of 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is ONYGLHDZASOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-13-16-11(9-6-15-18-12(9)17-13)8-1-2-10-7(5-8)3-4-19-10/h1-2,5-6H,3-4H2,(H,15,16,17,18).
What are the key properties of 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine?
6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 272.69 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 104544727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).