N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide

C24H31N7O3S — CID 90073165

IUPACN-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide
SMILESCN(C)c1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCNC(=O)C(C)(C)C)O1
InChIInChI=1S/C24H31N7O3S/c1-24(2,3)22(32)26-11-8-12-31-20-18(19(25)27-14-28-20)29-23(31)35-17-13-33-21(34-17)15-9-6-7-10-16(15)30(4)5/h6-7,9-10,13-14,21H,8,11-12H2,1-5H3,(H,26,32)(H2,25,27,28)
InChIKeyATEOQPWZJXMGOU-UHFFFAOYSA-N
MW497.63 g/mol
LogP3.66
Rot. Bonds8

About N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide

N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 90073165) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide
PubChem CID90073165
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC NameN-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide
SMILESCN(C)c1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCNC(=O)C(C)(C)C)O1
InChIInChI=1S/C24H31N7O3S/c1-24(2,3)22(32)26-11-8-12-31-20-18(19(25)27-14-28-20)29-23(31)35-17-13-33-21(34-17)15-9-6-7-10-16(15)30(4)5/h6-7,9-10,13-14,21H,8,11-12H2,1-5H3,(H,26,32)(H2,25,27,28)
InChIKeyATEOQPWZJXMGOU-UHFFFAOYSA-N
XLogP3.66
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90072563
[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 90072922
N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 90072748
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide
CID 90072971
3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
CID 90072756
3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
CID 90073029
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
CID 68518857
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
CID 90072890
tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68519831
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine
CID 68517021
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine
CID 68519603
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
CID 90073015

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide (CID 90073165) is N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide is CN(C)c1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCNC(=O)C(C)(C)C)O1.
What is the InChIKey of N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide?
The InChIKey is ATEOQPWZJXMGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-24(2,3)22(32)26-11-8-12-31-20-18(19(25)27-14-28-20)29-23(31)35-17-13-33-21(34-17)15-9-6-7-10-16(15)30(4)5/h6-7,9-10,13-14,21H,8,11-12H2,1-5H3,(H,26,32)(H2,25,27,28).
What are the key properties of N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide?
N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 497.63 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90073165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).