1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C26H24N6OS — CID 117090977

IUPAC1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C26H24N6OS/c33-22-11-6-12-31(22)13-14-32-17-28-23-25(27-15-18-7-2-1-3-8-18)29-24(30-26(23)32)20-16-34-21-10-5-4-9-19(20)21/h1-5,7-10,16-17H,6,11-15H2,(H,27,29,30)
InChIKeyBMVMQZHDXCPWQP-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.94
Rot. Bonds7

About 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117090977) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117090977
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C26H24N6OS/c33-22-11-6-12-31(22)13-14-32-17-28-23-25(27-15-18-7-2-1-3-8-18)29-24(30-26(23)32)20-16-34-21-10-5-4-9-19(20)21/h1-5,7-10,16-17H,6,11-15H2,(H,27,29,30)
InChIKeyBMVMQZHDXCPWQP-UHFFFAOYSA-N
XLogP4.94
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
CID 117089731
1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117081764
1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079929
2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 117091216
1-[2-[6-anilino-2-(4-methoxyphenyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117084319
1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117087785
1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086122
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
1-[2-(6-amino-2-anilinopurin-9-yl)ethyl]pyrrolidin-2-one
CID 117093175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117090977) is 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is BMVMQZHDXCPWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c33-22-11-6-12-31(22)13-14-32-17-28-23-25(27-15-18-7-2-1-3-8-18)29-24(30-26(23)32)20-16-34-21-10-5-4-9-19(20)21/h1-5,7-10,16-17H,6,11-15H2,(H,27,29,30).
What are the key properties of 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 468.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117090977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).