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

C23H26F2N8O3S — CID 51347725

IUPAC4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26F2N8O3S/c1-37(34,35)31-8-6-15(7-9-31)32-14-26-18-20(32)28-23(30-10-12-36-13-11-30)29-21(18)33-17-5-3-2-4-16(17)27-22(33)19(24)25/h2-5,14-15,19H,6-13H2,1H3
InChIKeyQCPYHXQKIHCRRF-UHFFFAOYSA-N
MW532.58 g/mol
LogP2.54
Rot. Bonds5

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

4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine (PubChem CID 51347725) has the molecular formula C23H26F2N8O3S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
PubChem CID51347725
Molecular FormulaC23H26F2N8O3S
Molecular Weight532.58 g/mol
Exact Mass532.18
IUPAC Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26F2N8O3S/c1-37(34,35)31-8-6-15(7-9-31)32-14-26-18-20(32)28-23(30-10-12-36-13-11-30)29-21(18)33-17-5-3-2-4-16(17)27-22(33)19(24)25/h2-5,14-15,19H,6-13H2,1H3
InChIKeyQCPYHXQKIHCRRF-UHFFFAOYSA-N
XLogP2.54
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 51347578
1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 75628287
(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 51347727
4-[6-[2-(difluoromethyl)benzimidazol-2-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 67119469
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(2-piperazin-1-ylethyl)purin-2-yl]morpholine
CID 58285266
N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine
CID 46917804
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 54577773
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-8,9-dihydro-7H-purin-2-yl]morpholine
CID 123877201
methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
CID 58285237
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
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
2-[6-(2-methylbenzimidazol-1-yl)-2-morpholin-4-ylpurin-9-yl]ethanol
CID 44608908

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine (CID 51347725) is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The canonical SMILES for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine is CS(=O)(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The InChIKey is QCPYHXQKIHCRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O3S/c1-37(34,35)31-8-6-15(7-9-31)32-14-26-18-20(32)28-23(30-10-12-36-13-11-30)29-21(18)33-17-5-3-2-4-16(17)27-22(33)19(24)25/h2-5,14-15,19H,6-13H2,1H3.
What are the key properties of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine has a molecular weight of 532.58 g/mol, XLogP of 2.54, 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-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine is sourced from PubChem (CID 51347725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).