N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide

C20H22N6O2S2 — CID 66562590

IUPACN-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(C)(=O)=O)CCC2
InChIInChI=1S/C20H22N6O2S2/c1-3-13-10-14-6-4-7-15(14)11-16(13)29-20-25-17-18(21)22-12-23-19(17)26(20)9-5-8-24-30(2,27)28/h1,10-12,24H,4-9H2,2H3,(H2,21,22,23)
InChIKeyLWSLQLQARTWXQY-UHFFFAOYSA-N
MW442.57 g/mol
LogP1.97
Rot. Bonds7

About N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide

N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide (PubChem CID 66562590) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide
PubChem CID66562590
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC NameN-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(C)(=O)=O)CCC2
InChIInChI=1S/C20H22N6O2S2/c1-3-13-10-14-6-4-7-15(14)11-16(13)29-20-25-17-18(21)22-12-23-19(17)26(20)9-5-8-24-30(2,27)28/h1,10-12,24H,4-9H2,2H3,(H2,21,22,23)
InChIKeyLWSLQLQARTWXQY-UHFFFAOYSA-N
XLogP1.97
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347044
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide
CID 122513023
3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 167039726
N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90073502
N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 167039941
N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 70855611
N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide
CID 167039666
N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
CID 90072925
9-(3-aminopropyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274785
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274714

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide (CID 66562590) is N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(C)(=O)=O)CCC2.
What is the InChIKey of N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The InChIKey is LWSLQLQARTWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-3-13-10-14-6-4-7-15(14)11-16(13)29-20-25-17-18(21)22-12-23-19(17)26(20)9-5-8-24-30(2,27)28/h1,10-12,24H,4-9H2,2H3,(H2,21,22,23).
What are the key properties of N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide?
N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide has a molecular weight of 442.57 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide is sourced from PubChem (CID 66562590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).