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

C30H36F2N8O — CID 66571434

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIInChI=1S/C30H36F2N8O/c1-30(2,18-20-8-4-5-9-22(20)21-12-13-38(3)19-21)37-27-34-28(39-14-16-41-17-15-39)36-29(35-27)40-24-11-7-6-10-23(24)33-26(40)25(31)32/h4-11,21,25H,12-19H2,1-3H3,(H,34,35,36,37)
InChIKeyGAGDNBNDOYRTCI-UHFFFAOYSA-N
MW562.67 g/mol
LogP4.84
Rot. Bonds8

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571434) has the molecular formula C30H36F2N8O and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571434
Molecular FormulaC30H36F2N8O
Molecular Weight562.67 g/mol
Exact Mass562.30
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIInChI=1S/C30H36F2N8O/c1-30(2,18-20-8-4-5-9-22(20)21-12-13-38(3)19-21)37-27-34-28(39-14-16-41-17-15-39)36-29(35-27)40-24-11-7-6-10-23(24)33-26(40)25(31)32/h4-11,21,25H,12-19H2,1-3H3,(H,34,35,36,37)
InChIKeyGAGDNBNDOYRTCI-UHFFFAOYSA-N
XLogP4.84
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571434) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-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-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is GAGDNBNDOYRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O/c1-30(2,18-20-8-4-5-9-22(20)21-12-13-38(3)19-21)37-27-34-28(39-14-16-41-17-15-39)36-29(35-27)40-24-11-7-6-10-23(24)33-26(40)25(31)32/h4-11,21,25H,12-19H2,1-3H3,(H,34,35,36,37).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 562.67 g/mol, XLogP of 4.84, 8 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-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).