azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate

C50H47BrClF2N15O — CID 158347616

IUPACazane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate
SMILESCc1ccc(Br)cc1.Cc1nc2ccccc2n1-c1cncc(Cl)n1.Cc1nc2ccccc2n1-c1cncc(N)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)F)cc2)n1.N.O
InChIInChI=1S/C19H15F2N5.C12H9ClN4.C12H11N5.C7H7Br.H3N.H2O/c1-12-23-15-4-2-3-5-16(15)26(12)18-11-22-10-17(25-18)24-14-8-6-13(7-9-14)19(20)21;2*1-8-15-9-4-2-3-5-10(9)17(8)12-7-14-6-11(13)16-12;1-6-2-4-7(8)5-3-6;;/h2-11,19H,1H3,(H,24,25);2-7H,1H3;2-7H,1H3,(H2,13,16);2-5H,1H3;1H3;1H2
InChIKeyUXYHGSMPXNDTBZ-UHFFFAOYSA-N
MW1027.38 g/mol
LogP11.38
Rot. Bonds6

About azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate

azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate (PubChem CID 158347616) has the molecular formula C50H47BrClF2N15O and a molecular weight of 1027.38 g/mol. Its IUPAC name is azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate.

Molecular Properties

Compound Nameazane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate
PubChem CID158347616
Molecular FormulaC50H47BrClF2N15O
Molecular Weight1027.38 g/mol
Exact Mass1025.29
IUPAC Nameazane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate
SMILESCc1ccc(Br)cc1.Cc1nc2ccccc2n1-c1cncc(Cl)n1.Cc1nc2ccccc2n1-c1cncc(N)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)F)cc2)n1.N.O
InChIInChI=1S/C19H15F2N5.C12H9ClN4.C12H11N5.C7H7Br.H3N.H2O/c1-12-23-15-4-2-3-5-16(15)26(12)18-11-22-10-17(25-18)24-14-8-6-13(7-9-14)19(20)21;2*1-8-15-9-4-2-3-5-10(9)17(8)12-7-14-6-11(13)16-12;1-6-2-4-7(8)5-3-6;;/h2-11,19H,1H3,(H,24,25);2-7H,1H3;2-7H,1H3,(H2,13,16);2-5H,1H3;1H3;1H2
InChIKeyUXYHGSMPXNDTBZ-UHFFFAOYSA-N
XLogP11.38
TPSA235.35 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.38
LogP ≤ 511.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate with MolForge

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Related Compounds

6-(5-chloro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-chloro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094765
6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118095510
2-(4-fluorophenyl)-1-[4-[4-[4-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-6-[4-[2-(4-fluorophenyl)-4-[(1Z,3Z)-hexa-1,3-dienyl]imidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 155186103
6-(6-bromo-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-diamine;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 157213669
2-chloro-6-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrazine;2,6-dichloropyrazine;4-methylaniline;2-methyl-5-(trifluoromethyl)-1H-imidazole;6-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 157417167
sodium;acetic acid;1-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methylbenzimidazole;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;5,6-difluoro-2-methyl-1H-benzimidazole;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methane;4-methylaniline;2-methylbutan-2-olate
CID 157441356
2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-chlorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 157472676
N-(4-bromophenyl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine;N-(4-methylphenyl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 157771662
benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 158669870
4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine
CID 158763301
1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
CID 158989353
3-N,11-N-bis(4-methylphenyl)-3-N,7-N,7-N,11-N-tetrakis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3-N-(4-methylphenyl)-3-N,7-N,11-N-triphenyl-7-N,11-N-bis[4-(trifluoromethyl)phenyl]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene-3,7,11-triamine;3,7,11-tri(purin-7-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
CID 159713271

Frequently Asked Questions

What is the IUPAC name of azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate?
The IUPAC name of azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate (CID 158347616) is azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate.
What is the SMILES notation for azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate?
The canonical SMILES for azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate is Cc1ccc(Br)cc1.Cc1nc2ccccc2n1-c1cncc(Cl)n1.Cc1nc2ccccc2n1-c1cncc(N)n1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)F)cc2)n1.N.O.
What is the InChIKey of azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate?
The InChIKey is UXYHGSMPXNDTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5.C12H9ClN4.C12H11N5.C7H7Br.H3N.H2O/c1-12-23-15-4-2-3-5-16(15)26(12)18-11-22-10-17(25-18)24-14-8-6-13(7-9-14)19(20)21;2*1-8-15-9-4-2-3-5-10(9)17(8)12-7-14-6-11(13)16-12;1-6-2-4-7(8)5-3-6;;/h2-11,19H,1H3,(H,24,25);2-7H,1H3;2-7H,1H3,(H2,13,16);2-5H,1H3;1H3;1H2.
What are the key properties of azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate?
azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate has a molecular weight of 1027.38 g/mol, XLogP of 11.38, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-bromo-4-methylbenzene;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole;N-[4-(difluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;hydrate is sourced from PubChem (CID 158347616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).