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

C23H26F2N8O3S — CID 67119470

IUPAC4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26F2N8O3S/c1-37(34,35)32-7-5-14(6-8-32)33-13-26-19-18(29-23(30-22(19)33)31-9-11-36-12-10-31)15-3-2-4-16-17(15)28-21(27-16)20(24)25/h2-4,13-14,20H,5-12H2,1H3,(H,27,28)
InChIKeyRSXYEKGBQXBVGX-UHFFFAOYSA-N
MW532.58 g/mol
LogP2.74
Rot. Bonds5

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

4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine (PubChem CID 67119470) has the molecular formula C23H26F2N8O3S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
PubChem CID67119470
Molecular FormulaC23H26F2N8O3S
Molecular Weight532.58 g/mol
Exact Mass532.18
IUPAC Name4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26F2N8O3S/c1-37(34,35)32-7-5-14(6-8-32)33-13-26-19-18(29-23(30-22(19)33)31-9-11-36-12-10-31)15-3-2-4-16-17(15)28-21(27-16)20(24)25/h2-4,13-14,20H,5-12H2,1H3,(H,27,28)
InChIKeyRSXYEKGBQXBVGX-UHFFFAOYSA-N
XLogP2.74
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Abemaciclib Mesylate
CID 71576678
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
Mpi-0479605
CID 46909588
N-((6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine
CID 60196195
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646637
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884
4-morpholino-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 10006162
4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 24890272
6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine
CID 46927300
2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine
CID 46927447

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The IUPAC name of 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine (CID 67119470) is 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The canonical SMILES for 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine is CS(=O)(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
The InChIKey is RSXYEKGBQXBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O3S/c1-37(34,35)32-7-5-14(6-8-32)33-13-26-19-18(29-23(30-22(19)33)31-9-11-36-12-10-31)15-3-2-4-16-17(15)28-21(27-16)20(24)25/h2-4,13-14,20H,5-12H2,1H3,(H,27,28).
What are the key properties of 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine?
4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine has a molecular weight of 532.58 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine is sourced from PubChem (CID 67119470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).