N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C28H20F3N7O — CID 16731782

IUPACN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C28H20F3N7O/c1-32-26-34-14-12-21(35-26)19-7-4-13-33-25(19)39-24-11-10-20(17-5-2-3-6-18(17)24)36-27-37-22-9-8-16(28(29,30)31)15-23(22)38-27/h2-15H,1H3,(H,32,34,35)(H2,36,37,38)
InChIKeyVIHXUAKPZPXVSW-UHFFFAOYSA-N
MW527.51 g/mol
LogP7.16
Rot. Bonds6

About N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 16731782) has the molecular formula C28H20F3N7O and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID16731782
Molecular FormulaC28H20F3N7O
Molecular Weight527.51 g/mol
Exact Mass527.17
IUPAC NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C28H20F3N7O/c1-32-26-34-14-12-21(35-26)19-7-4-13-33-25(19)39-24-11-10-20(17-5-2-3-6-18(17)24)36-27-37-22-9-8-16(28(29,30)31)15-23(22)38-27/h2-15H,1H3,(H,32,34,35)(H2,36,37,38)
InChIKeyVIHXUAKPZPXVSW-UHFFFAOYSA-N
XLogP7.16
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 16731782) is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1.
What is the InChIKey of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is VIHXUAKPZPXVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7O/c1-32-26-34-14-12-21(35-26)19-7-4-13-33-25(19)39-24-11-10-20(17-5-2-3-6-18(17)24)36-27-37-22-9-8-16(28(29,30)31)15-23(22)38-27/h2-15H,1H3,(H,32,34,35)(H2,36,37,38).
What are the key properties of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 527.51 g/mol, XLogP of 7.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 16731782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).