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

C28H23N7O — CID 44581602

IUPAC1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4n3C)c3ccccc23)n1
InChIInChI=1S/C28H23N7O/c1-29-27-31-17-15-22(32-27)20-10-7-16-30-26(20)36-25-14-13-21(18-8-3-4-9-19(18)25)33-28-34-23-11-5-6-12-24(23)35(28)2/h3-17H,1-2H3,(H,33,34)(H,29,31,32)
InChIKeyFGQULRNTICLCRF-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.16
Rot. Bonds6

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

1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine (PubChem CID 44581602) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine
PubChem CID44581602
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4n3C)c3ccccc23)n1
InChIInChI=1S/C28H23N7O/c1-29-27-31-17-15-22(32-27)20-10-7-16-30-26(20)36-25-14-13-21(18-8-3-4-9-19(18)25)33-28-34-23-11-5-6-12-24(23)35(28)2/h3-17H,1-2H3,(H,33,34)(H,29,31,32)
InChIKeyFGQULRNTICLCRF-UHFFFAOYSA-N
XLogP6.16
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine?
The IUPAC name of 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine (CID 44581602) is 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine?
The canonical SMILES for 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4n3C)c3ccccc23)n1.
What is the InChIKey of 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine?
The InChIKey is FGQULRNTICLCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O/c1-29-27-31-17-15-22(32-27)20-10-7-16-30-26(20)36-25-14-13-21(18-8-3-4-9-19(18)25)33-28-34-23-11-5-6-12-24(23)35(28)2/h3-17H,1-2H3,(H,33,34)(H,29,31,32).
What are the key properties of 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine?
1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine has a molecular weight of 473.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzimidazol-2-amine is sourced from PubChem (CID 44581602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).