1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone

C18H16N6O2 — CID 42535118

IUPAC1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C18H16N6O2/c25-18(14-9-12-3-1-2-4-13(12)26-14)24-7-5-23(6-8-24)17-15-16(20-10-19-15)21-11-22-17/h1-4,9-11H,5-8H2,(H,19,20,21,22)
InChIKeyJDHSMSRECVPBTQ-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.06
Rot. Bonds2

About 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone

1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone (PubChem CID 42535118) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
PubChem CID42535118
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C18H16N6O2/c25-18(14-9-12-3-1-2-4-13(12)26-14)24-7-5-23(6-8-24)17-15-16(20-10-19-15)21-11-22-17/h1-4,9-11H,5-8H2,(H,19,20,21,22)
InChIKeyJDHSMSRECVPBTQ-UHFFFAOYSA-N
XLogP2.06
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone (CID 42535118) is 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
The InChIKey is JDHSMSRECVPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c25-18(14-9-12-3-1-2-4-13(12)26-14)24-7-5-23(6-8-24)17-15-16(20-10-19-15)21-11-22-17/h1-4,9-11H,5-8H2,(H,19,20,21,22).
What are the key properties of 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone has a molecular weight of 348.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42535118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).