3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide

C22H28N6O3S2 — CID 167039575

IUPAC3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NCC(C)C)C(=O)CC2
InChIInChI=1S/C22H28N6O3S2/c1-13(2)11-26-33(30,31)8-4-7-28-21-19(20(23)24-12-25-21)27-22(28)32-18-10-16-15(9-14(18)3)5-6-17(16)29/h9-10,12-13,26H,4-8,11H2,1-3H3,(H2,23,24,25)
InChIKeyNFFMHFZMWXIEAC-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.96
Rot. Bonds9

About 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide

3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide (PubChem CID 167039575) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide
PubChem CID167039575
Molecular FormulaC22H28N6O3S2
Molecular Weight488.64 g/mol
Exact Mass488.17
IUPAC Name3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NCC(C)C)C(=O)CC2
InChIInChI=1S/C22H28N6O3S2/c1-13(2)11-26-33(30,31)8-4-7-28-21-19(20(23)24-12-25-21)27-22(28)32-18-10-16-15(9-14(18)3)5-6-17(16)29/h9-10,12-13,26H,4-8,11H2,1-3H3,(H2,23,24,25)
InChIKeyNFFMHFZMWXIEAC-UHFFFAOYSA-N
XLogP2.96
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide (CID 167039575) is 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide is Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NCC(C)C)C(=O)CC2.
What is the InChIKey of 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide?
The InChIKey is NFFMHFZMWXIEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-13(2)11-26-33(30,31)8-4-7-28-21-19(20(23)24-12-25-21)27-22(28)32-18-10-16-15(9-14(18)3)5-6-17(16)29/h9-10,12-13,26H,4-8,11H2,1-3H3,(H2,23,24,25).
What are the key properties of 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide?
3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide has a molecular weight of 488.64 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 167039575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).