4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine

C23H26F2N8O3S — CID 67119469

IUPAC4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCC(n2cnc3c(C4(C(F)F)N=c5ccccc5=N4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26F2N8O3S/c1-37(34,35)32-8-6-15(7-9-32)33-14-26-18-19(27-22(28-20(18)33)31-10-12-36-13-11-31)23(21(24)25)29-16-4-2-3-5-17(16)30-23/h2-5,14-15,21H,6-13H2,1H3
InChIKeyVGMMFJSTOAAMQB-UHFFFAOYSA-N
MW532.58 g/mol
LogP0.63
Rot. Bonds5

About 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine

4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine (PubChem CID 67119469) has the molecular formula C23H26F2N8O3S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
PubChem CID67119469
Molecular FormulaC23H26F2N8O3S
Molecular Weight532.58 g/mol
Exact Mass532.18
IUPAC Name4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCC(n2cnc3c(C4(C(F)F)N=c5ccccc5=N4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26F2N8O3S/c1-37(34,35)32-8-6-15(7-9-32)33-14-26-18-19(27-22(28-20(18)33)31-10-12-36-13-11-31)23(21(24)25)29-16-4-2-3-5-17(16)30-23/h2-5,14-15,21H,6-13H2,1H3
InChIKeyVGMMFJSTOAAMQB-UHFFFAOYSA-N
XLogP0.63
TPSA118.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine 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-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 51347725
5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
CID 160686804
1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 75628287
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 51347578
(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 51347727
3-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]phenol
CID 25256550
3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255155
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
9-cyclohexyl-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 117084130
9-cyclopentyl-N-[[4-(furan-3-yl)phenyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 90333026
2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58285342
5-(9-cyclobutyl-2-morpholin-4-ylpurin-6-yl)pyrazin-2-amine;5-[9-(2,3-dihydro-1H-inden-1-yl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine;methane;5-[9-(2-methylcyclohexyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 159421682

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine (CID 67119469) is 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The canonical SMILES for 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine is CS(=O)(=O)N1CCC(n2cnc3c(C4(C(F)F)N=c5ccccc5=N4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The InChIKey is VGMMFJSTOAAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O3S/c1-37(34,35)32-8-6-15(7-9-32)33-14-26-18-19(27-22(28-20(18)33)31-10-12-36-13-11-31)23(21(24)25)29-16-4-2-3-5-17(16)30-23/h2-5,14-15,21H,6-13H2,1H3.
What are the key properties of 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine has a molecular weight of 532.58 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine is sourced from PubChem (CID 67119469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).