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

C31H32F2N8O — CID 66571131

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCc1cc(-c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)ccn1
InChIInChI=1S/C31H32F2N8O/c1-20-18-21(12-13-34-20)23-9-5-4-8-22(23)19-31(2,3)39-28-36-29(40-14-16-42-17-15-40)38-30(37-28)41-25-11-7-6-10-24(25)35-27(41)26(32)33/h4-13,18,26H,14-17,19H2,1-3H3,(H,36,37,38,39)
InChIKeyPZAIHYBBWQDNAM-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.79
Rot. Bonds8

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571131) has the molecular formula C31H32F2N8O and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571131
Molecular FormulaC31H32F2N8O
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCc1cc(-c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)ccn1
InChIInChI=1S/C31H32F2N8O/c1-20-18-21(12-13-34-20)23-9-5-4-8-22(23)19-31(2,3)39-28-36-29(40-14-16-42-17-15-40)38-30(37-28)41-25-11-7-6-10-24(25)35-27(41)26(32)33/h4-13,18,26H,14-17,19H2,1-3H3,(H,36,37,38,39)
InChIKeyPZAIHYBBWQDNAM-UHFFFAOYSA-N
XLogP5.79
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571131) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is Cc1cc(-c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)ccn1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is PZAIHYBBWQDNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O/c1-20-18-21(12-13-34-20)23-9-5-4-8-22(23)19-31(2,3)39-28-36-29(40-14-16-42-17-15-40)38-30(37-28)41-25-11-7-6-10-24(25)35-27(41)26(32)33/h4-13,18,26H,14-17,19H2,1-3H3,(H,36,37,38,39).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 570.65 g/mol, XLogP of 5.79, 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-(2-methyl-4-pyridinyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).