N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide

C21H22N6O3S — CID 90073015

IUPACN-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNC(=O)C(C)(C)C)OCO2
InChIInChI=1S/C21H22N6O3S/c1-5-12-8-13-14(30-11-29-13)9-15(12)31-20-26-16-17(22)24-10-25-18(16)27(20)7-6-23-19(28)21(2,3)4/h1,8-10H,6-7,11H2,2-4H3,(H,23,28)(H2,22,24,25)
InChIKeyGOLLCTQYZBSMOK-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.43
Rot. Bonds5

About N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide

N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 90073015) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
PubChem CID90073015
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNC(=O)C(C)(C)C)OCO2
InChIInChI=1S/C21H22N6O3S/c1-5-12-8-13-14(30-11-29-13)9-15(12)31-20-26-16-17(22)24-10-25-18(16)27(20)7-6-23-19(28)21(2,3)4/h1,8-10H,6-7,11H2,2-4H3,(H,23,28)(H2,22,24,25)
InChIKeyGOLLCTQYZBSMOK-UHFFFAOYSA-N
XLogP2.43
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide 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 N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide (CID 90073015) is N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNC(=O)C(C)(C)C)OCO2.
What is the InChIKey of N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
The InChIKey is GOLLCTQYZBSMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-5-12-8-13-14(30-11-29-13)9-15(12)31-20-26-16-17(22)24-10-25-18(16)27(20)7-6-23-19(28)21(2,3)4/h1,8-10H,6-7,11H2,2-4H3,(H,23,28)(H2,22,24,25).
What are the key properties of N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 438.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90073015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).