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

C23H31F2N9O4S — CID 46917357

IUPACN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)ethanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1
InChIInChI=1S/C23H31F2N9O4S/c1-31(2)9-12-39(35,36)30-15-13-33(14-15)22-27-21(32-7-10-38-11-8-32)28-23(29-22)34-16-5-4-6-17(37-3)18(16)26-20(34)19(24)25/h4-6,15,19,30H,7-14H2,1-3H3
InChIKeyDPEQMYIZBXDATE-UHFFFAOYSA-N
MW567.62 g/mol
LogP0.66
Rot. Bonds10

About 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

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 (PubChem CID 46917357) has the molecular formula C23H31F2N9O4S and a molecular weight of 567.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)ethanesulfonamide
PubChem CID46917357
Molecular FormulaC23H31F2N9O4S
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)ethanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1
InChIInChI=1S/C23H31F2N9O4S/c1-31(2)9-12-39(35,36)30-15-13-33(14-15)22-27-21(32-7-10-38-11-8-32)28-23(29-22)34-16-5-4-6-17(37-3)18(16)26-20(34)19(24)25/h4-6,15,19,30H,7-14H2,1-3H3
InChIKeyDPEQMYIZBXDATE-UHFFFAOYSA-N
XLogP0.66
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

Pwt-33597
CID 46917355
PI3K-IN-54
CID 56589559
2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine
CID 56593677
2-(difluoromethyl)-1-[4-(4-{[2-(1H-imidazol-1-yl)ethyl]sulfonyl}-1-piperazinyl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-4-methoxy-1H-benzimidazole
CID 46917283
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1.
What is the InChIKey of 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?
The InChIKey is DPEQMYIZBXDATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N9O4S/c1-31(2)9-12-39(35,36)30-15-13-33(14-15)22-27-21(32-7-10-38-11-8-32)28-23(29-22)34-16-5-4-6-17(37-3)18(16)26-20(34)19(24)25/h4-6,15,19,30H,7-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 567.62 g/mol, XLogP of 0.66, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).