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

C29H29F2N9O — CID 66571308

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cncnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C29H29F2N9O/c1-29(2,15-19-7-3-4-8-21(19)20-16-32-18-33-17-20)38-26-35-27(39-11-13-41-14-12-39)37-28(36-26)40-23-10-6-5-9-22(23)34-25(40)24(30)31/h3-10,16-18,24H,11-15H2,1-2H3,(H,35,36,37,38)
InChIKeyDNDCFKODTOCJAZ-UHFFFAOYSA-N
MW557.61 g/mol
LogP4.87
Rot. Bonds8

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

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571308) has the molecular formula C29H29F2N9O and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571308
Molecular FormulaC29H29F2N9O
Molecular Weight557.61 g/mol
Exact Mass557.25
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cncnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C29H29F2N9O/c1-29(2,15-19-7-3-4-8-21(19)20-16-32-18-33-17-20)38-26-35-27(39-11-13-41-14-12-39)37-28(36-26)40-23-10-6-5-9-22(23)34-25(40)24(30)31/h3-10,16-18,24H,11-15H2,1-2H3,(H,35,36,37,38)
InChIKeyDNDCFKODTOCJAZ-UHFFFAOYSA-N
XLogP4.87
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571308) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-c1cncnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is DNDCFKODTOCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N9O/c1-29(2,15-19-7-3-4-8-21(19)20-16-32-18-33-17-20)38-26-35-27(39-11-13-41-14-12-39)37-28(36-26)40-23-10-6-5-9-22(23)34-25(40)24(30)31/h3-10,16-18,24H,11-15H2,1-2H3,(H,35,36,37,38).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 557.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrimidin-5-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).