3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide

C20H26N6O2S2 — CID 167039726

IUPAC3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide
SMILESCCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NC)CCC2
InChIInChI=1S/C20H26N6O2S2/c1-3-13-10-14-6-4-7-15(14)11-16(13)29-20-25-17-18(21)23-12-24-19(17)26(20)8-5-9-30(27,28)22-2/h10-12,22H,3-9H2,1-2H3,(H2,21,23,24)
InChIKeyKRJPVBPUSVNKML-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.55
Rot. Bonds8

About 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide

3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide (PubChem CID 167039726) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide
PubChem CID167039726
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC Name3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide
SMILESCCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NC)CCC2
InChIInChI=1S/C20H26N6O2S2/c1-3-13-10-14-6-4-7-15(14)11-16(13)29-20-25-17-18(21)23-12-24-19(17)26(20)8-5-9-30(27,28)22-2/h10-12,22H,3-9H2,1-2H3,(H2,21,23,24)
InChIKeyKRJPVBPUSVNKML-UHFFFAOYSA-N
XLogP2.55
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide (CID 167039726) is 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NC)CCC2.
What is the InChIKey of 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is KRJPVBPUSVNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c1-3-13-10-14-6-4-7-15(14)11-16(13)29-20-25-17-18(21)23-12-24-19(17)26(20)8-5-9-30(27,28)22-2/h10-12,22H,3-9H2,1-2H3,(H2,21,23,24).
What are the key properties of 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide?
3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 446.60 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 167039726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).