1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine

C27H35N9O4S — CID 56645874

IUPAC1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine
SMILESCN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H35N9O4S/c1-32(2)26-28-20-6-4-5-7-21(20)36(26)25-30-23-22(24(31-25)34-10-12-39-13-11-34)29-27(33(23)3)40-19-16-35(17-19)18-8-14-41(37,38)15-9-18/h4-7,18-19H,8-17H2,1-3H3
InChIKeyBMYQVVABKAGHQJ-UHFFFAOYSA-N
MW581.70 g/mol
LogP1.25
Rot. Bonds6

About 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine

1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine (PubChem CID 56645874) has the molecular formula C27H35N9O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine
PubChem CID56645874
Molecular FormulaC27H35N9O4S
Molecular Weight581.70 g/mol
Exact Mass581.25
IUPAC Name1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine
SMILESCN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H35N9O4S/c1-32(2)26-28-20-6-4-5-7-21(20)36(26)25-30-23-22(24(31-25)34-10-12-39-13-11-34)29-27(33(23)3)40-19-16-35(17-19)18-8-14-41(37,38)15-9-18/h4-7,18-19H,8-17H2,1-3H3
InChIKeyBMYQVVABKAGHQJ-UHFFFAOYSA-N
XLogP1.25
TPSA123.74 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-[8-(azetidin-3-yloxy)-9-methyl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 56645872
1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67492807
[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
CID 58054355
2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol
CID 56644633
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 56646464
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purine-8-carbaldehyde
CID 86648270
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
4-[2-(2-ethylbenzimidazol-1-yl)-8-[3-methoxy-1-(oxan-4-yl)azetidin-3-yl]-9-methylpurin-6-yl]morpholine
CID 59605478
4-[2-chloro-9-methyl-8-[1-(oxan-4-yl)piperidin-4-yl]oxypurin-6-yl]morpholine
CID 58054337
4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59606135
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741

Frequently Asked Questions

What is the IUPAC name of 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine?
The IUPAC name of 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine (CID 56645874) is 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine.
What is the SMILES notation for 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine?
The canonical SMILES for 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine is CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1.
What is the InChIKey of 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine?
The InChIKey is BMYQVVABKAGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O4S/c1-32(2)26-28-20-6-4-5-7-21(20)36(26)25-30-23-22(24(31-25)34-10-12-39-13-11-34)29-27(33(23)3)40-19-16-35(17-19)18-8-14-41(37,38)15-9-18/h4-7,18-19H,8-17H2,1-3H3.
What are the key properties of 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine?
1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine has a molecular weight of 581.70 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]oxy-9-methyl-6-morpholin-4-ylpurin-2-yl]-N,N-dimethylbenzimidazol-2-amine is sourced from PubChem (CID 56645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).