1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one

C22H22N6OS — CID 117089731

IUPAC1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(-c3cccs3)nc21
InChIInChI=1S/C22H22N6OS/c29-18-9-4-10-27(18)11-12-28-15-24-19-21(23-14-16-6-2-1-3-7-16)25-20(26-22(19)28)17-8-5-13-30-17/h1-3,5-8,13,15H,4,9-12,14H2,(H,23,25,26)
InChIKeyCDXKFBAZVPRRDS-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117089731) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117089731
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(-c3cccs3)nc21
InChIInChI=1S/C22H22N6OS/c29-18-9-4-10-27(18)11-12-28-15-24-19-21(23-14-16-6-2-1-3-7-16)25-20(26-22(19)28)17-8-5-13-30-17/h1-3,5-8,13,15H,4,9-12,14H2,(H,23,25,26)
InChIKeyCDXKFBAZVPRRDS-UHFFFAOYSA-N
XLogP3.79
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one (CID 117089731) is 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(-c3cccs3)nc21.
What is the InChIKey of 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is CDXKFBAZVPRRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c29-18-9-4-10-27(18)11-12-28-15-24-19-21(23-14-16-6-2-1-3-7-16)25-20(26-22(19)28)17-8-5-13-30-17/h1-3,5-8,13,15H,4,9-12,14H2,(H,23,25,26).
What are the key properties of 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 418.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117089731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).