4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine

C27H30F2N8O4S — CID 46917651

IUPAC4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H30F2N8O4S/c1-34-10-12-36(13-11-34)42(38,39)19-8-6-18(7-9-19)24-31-26(35-14-16-41-17-15-35)33-27(32-24)37-20-4-3-5-21(40-2)22(20)30-25(37)23(28)29/h3-9,23H,10-17H2,1-2H3
InChIKeyMBUYHSYANXHLQR-UHFFFAOYSA-N
MW600.65 g/mol
LogP2.60
Rot. Bonds7

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine (PubChem CID 46917651) has the molecular formula C27H30F2N8O4S and a molecular weight of 600.65 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine
PubChem CID46917651
Molecular FormulaC27H30F2N8O4S
Molecular Weight600.65 g/mol
Exact Mass600.21
IUPAC Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H30F2N8O4S/c1-34-10-12-36(13-11-34)42(38,39)19-8-6-18(7-9-19)24-31-26(35-14-16-41-17-15-35)33-27(32-24)37-20-4-3-5-21(40-2)22(20)30-25(37)23(28)29/h3-9,23H,10-17H2,1-2H3
InChIKeyMBUYHSYANXHLQR-UHFFFAOYSA-N
XLogP2.60
TPSA118.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 53488104
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 46917286
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
CID 87113969
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 159534428
N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide
CID 140554395
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 118305889
5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine
CID 123704868
2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
CID 90763950
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(piperidin-4-ylmethyl)-1,3,5-triazin-2-amine
CID 66698095
2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol
CID 67546089
tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
CID 66698068

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine (CID 46917651) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine?
The InChIKey is MBUYHSYANXHLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O4S/c1-34-10-12-36(13-11-34)42(38,39)19-8-6-18(7-9-19)24-31-26(35-14-16-41-17-15-35)33-27(32-24)37-20-4-3-5-21(40-2)22(20)30-25(37)23(28)29/h3-9,23H,10-17H2,1-2H3.
What are the key properties of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine?
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 600.65 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 46917651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).