4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C32H40F2N8O2S — CID 88980679

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESC=S(C)(=O)N1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C32H40F2N8O2S/c1-32(2,21-23-9-5-6-10-24(23)22-13-15-41(16-14-22)45(3,4)43)39-29-36-30(40-17-19-44-20-18-40)38-31(37-29)42-26-12-8-7-11-25(26)35-28(42)27(33)34/h5-12,22,27H,3,13-21H2,1-2,4H3,(H,36,37,38,39)
InChIKeyBEWBHQSRVPHSIU-UHFFFAOYSA-N
MW638.79 g/mol
LogP4.86
Rot. Bonds9

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 88980679) has the molecular formula C32H40F2N8O2S and a molecular weight of 638.79 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID88980679
Molecular FormulaC32H40F2N8O2S
Molecular Weight638.79 g/mol
Exact Mass638.30
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESC=S(C)(=O)N1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C32H40F2N8O2S/c1-32(2,21-23-9-5-6-10-24(23)22-13-15-41(16-14-22)45(3,4)43)39-29-36-30(40-17-19-44-20-18-40)38-31(37-29)42-26-12-8-7-11-25(26)35-28(42)27(33)34/h5-12,22,27H,3,13-21H2,1-2,4H3,(H,36,37,38,39)
InChIKeyBEWBHQSRVPHSIU-UHFFFAOYSA-N
XLogP4.86
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 88980679) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is C=S(C)(=O)N1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is BEWBHQSRVPHSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N8O2S/c1-32(2,21-23-9-5-6-10-24(23)22-13-15-41(16-14-22)45(3,4)43)39-29-36-30(40-17-19-44-20-18-40)38-31(37-29)42-26-12-8-7-11-25(26)35-28(42)27(33)34/h5-12,22,27H,3,13-21H2,1-2,4H3,(H,36,37,38,39).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 638.79 g/mol, XLogP of 4.86, 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]-N-[2-methyl-1-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 88980679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).