4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine

C25H30F2N10O4S — CID 46917283

IUPAC4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCn3ccnc3)CC2)n1
InChIInChI=1S/C25H30F2N10O4S/c1-40-19-4-2-3-18-20(19)29-22(21(26)27)37(18)25-31-23(30-24(32-25)35-11-14-41-15-12-35)34-7-9-36(10-8-34)42(38,39)16-13-33-6-5-28-17-33/h2-6,17,21H,7-16H2,1H3
InChIKeyOIVLGLSLBPQAPK-UHFFFAOYSA-N
MW604.64 g/mol
LogP1.34
Rot. Bonds9

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine (PubChem CID 46917283) has the molecular formula C25H30F2N10O4S and a molecular weight of 604.64 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
PubChem CID46917283
Molecular FormulaC25H30F2N10O4S
Molecular Weight604.64 g/mol
Exact Mass604.21
IUPAC Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCn3ccnc3)CC2)n1
InChIInChI=1S/C25H30F2N10O4S/c1-40-19-4-2-3-18-20(19)29-22(21(26)27)37(18)25-31-23(30-24(32-25)35-11-14-41-15-12-35)34-7-9-36(10-8-34)42(38,39)16-13-33-6-5-28-17-33/h2-6,17,21H,7-16H2,1H3
InChIKeyOIVLGLSLBPQAPK-UHFFFAOYSA-N
XLogP1.34
TPSA136.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine with MolForge

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Related Compounds

Pwt-33597
CID 46917355
PI3K-IN-54
CID 56589559
2-(difluoromethyl)-4-methoxy-1-[4-(4-morpholinyl)-6-(4-{[2-(2-pyridinyl)ethyl]sulfonyl}-1-piperazinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917284
2-(difluoromethyl)-4-methoxy-1-[4-(4-morpholinyl)-6-(4-{[2-(4-pyridinyl)ethyl]sulfonyl}-1-piperazinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917285
2-(difluoromethyl)-4-methoxy-1-{4-(4-morpholinyl)-6-[4-(3-pyridinylsulfonyl)-1-piperazinyl]-1,3,5-triazin-2-yl}-1H-benzimidazole
CID 46917286
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide
CID 46917354
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)ethanesulfonamide
CID 46917357
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide
CID 46917358
2-(difluoromethyl)-4-methoxy-1-[4-[4-(methylsulfonyl)-1-piperazinyl]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917424
N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 46917426
N-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 46917427
N-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 46917428

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine (CID 46917283) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCn3ccnc3)CC2)n1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
The InChIKey is OIVLGLSLBPQAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N10O4S/c1-40-19-4-2-3-18-20(19)29-22(21(26)27)37(18)25-31-23(30-24(32-25)35-11-14-41-15-12-35)34-7-9-36(10-8-34)42(38,39)16-13-33-6-5-28-17-33/h2-6,17,21H,7-16H2,1H3.
What are the key properties of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 604.64 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-imidazol-1-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 46917283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).