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

C35H40F2N10O — CID 66571309

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN1CCN(c2cc(-c3ccccc3CC(C)(C)Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)ccn2)CC1
InChIInChI=1S/C35H40F2N10O/c1-35(2,23-25-8-4-5-9-26(25)24-12-13-38-29(22-24)45-16-14-44(3)15-17-45)43-32-40-33(46-18-20-48-21-19-46)42-34(41-32)47-28-11-7-6-10-27(28)39-31(47)30(36)37/h4-13,22,30H,14-21,23H2,1-3H3,(H,40,41,42,43)
InChIKeyPPFOGIYLYGVAQB-UHFFFAOYSA-N
MW654.77 g/mol
LogP5.23
Rot. Bonds9

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571309) has the molecular formula C35H40F2N10O and a molecular weight of 654.77 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571309
Molecular FormulaC35H40F2N10O
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN1CCN(c2cc(-c3ccccc3CC(C)(C)Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)ccn2)CC1
InChIInChI=1S/C35H40F2N10O/c1-35(2,23-25-8-4-5-9-26(25)24-12-13-38-29(22-24)45-16-14-44(3)15-17-45)43-32-40-33(46-18-20-48-21-19-46)42-34(41-32)47-28-11-7-6-10-27(28)39-31(47)30(36)37/h4-13,22,30H,14-21,23H2,1-3H3,(H,40,41,42,43)
InChIKeyPPFOGIYLYGVAQB-UHFFFAOYSA-N
XLogP5.23
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571309) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CN1CCN(c2cc(-c3ccccc3CC(C)(C)Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)ccn2)CC1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is PPFOGIYLYGVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N10O/c1-35(2,23-25-8-4-5-9-26(25)24-12-13-38-29(22-24)45-16-14-44(3)15-17-45)43-32-40-33(46-18-20-48-21-19-46)42-34(41-32)47-28-11-7-6-10-27(28)39-31(47)30(36)37/h4-13,22,30H,14-21,23H2,1-3H3,(H,40,41,42,43).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 654.77 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).