4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine

C36H40F2N8O — CID 158210730

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine
SMILESCC(C)(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccccc1-c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C36H40F2N8O/c1-36(2,28-14-5-4-13-27(28)26-12-10-11-25(23-26)24-44-17-8-3-9-18-44)43-33-40-34(45-19-21-47-22-20-45)42-35(41-33)46-30-16-7-6-15-29(30)39-32(46)31(37)38/h4-7,10-16,23,31H,3,8-9,17-22,24H2,1-2H3,(H,40,41,42,43)
InChIKeyUMTNSPOZUZHTGL-UHFFFAOYSA-N
MW638.77 g/mol
LogP6.98
Rot. Bonds9

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine (PubChem CID 158210730) has the molecular formula C36H40F2N8O and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine
PubChem CID158210730
Molecular FormulaC36H40F2N8O
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine
SMILESCC(C)(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccccc1-c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C36H40F2N8O/c1-36(2,28-14-5-4-13-27(28)26-12-10-11-25(23-26)24-44-17-8-3-9-18-44)43-33-40-34(45-19-21-47-22-20-45)42-35(41-33)46-30-16-7-6-15-29(30)39-32(46)31(37)38/h4-7,10-16,23,31H,3,8-9,17-22,24H2,1-2H3,(H,40,41,42,43)
InChIKeyUMTNSPOZUZHTGL-UHFFFAOYSA-N
XLogP6.98
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine with MolForge

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Related Compounds

2-(Difluoromethyl)-1-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)-1H-benzimidazole
CID 11647372
2-(Difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-amine
CID 22036837
(E)-N-((4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)(morpholino)methylene)cyanamide
CID 44573336
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine
CID 658809
Zandelisib
CID 66571003
11-[2-(4-Morpholinyl)ethylamino]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 646285
5,6-difluoro-N-(3-(4-methylpiperazin-1-yl)propyl)-N-((1R,3R,6R)-6-(3-(morpholinomethyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-1H-benzo[d]imidazol-2-amine
CID 11169159
2-(2-Difluoromethylbenzimidazol-1-yl)-4-morpholino-6-(piperazin-1-yl)-1,3,5-triazine
CID 11955695
3-(1-Benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 16735431
1-(3,3-Diphenylpropyl)-3-(1-methylbenzimidazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
CID 58938055
CID 71526878
CID 71526878
N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine
CID 139340172

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine (CID 158210730) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine is CC(C)(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccccc1-c1cccc(CN2CCCCC2)c1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine?
The InChIKey is UMTNSPOZUZHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N8O/c1-36(2,28-14-5-4-13-27(28)26-12-10-11-25(23-26)24-44-17-8-3-9-18-44)43-33-40-34(45-19-21-47-22-20-45)42-35(41-33)46-30-16-7-6-15-29(30)39-32(46)31(37)38/h4-7,10-16,23,31H,3,8-9,17-22,24H2,1-2H3,(H,40,41,42,43).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine has a molecular weight of 638.77 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[2-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 158210730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).