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

C29H19F6N7O — CID 24983278

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

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 24983278) has the molecular formula C29H19F6N7O and a molecular weight of 595.51 g/mol. Its IUPAC name is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine
• PubChem CID: 24983278
• Molecular Formula: C29H19F6N7O
• Molecular Weight: 595.51 g/mol
• Exact Mass: 595.16
• IUPAC Name: N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(C(F)(F)F)cc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
• InChI: InChI=1S/C29H19F6N7O/c1-36-26-38-12-10-21(39-26)18-7-4-11-37-25(18)43-23-9-8-20(16-5-2-3-6-17(16)23)40-27-41-22-14-15(28(30,31)32)13-19(24(22)42-27)29(33,34)35/h2-14H,1H3,(H,36,38,39)(H2,40,41,42)
• InChIKey: KOTQVRDCQIKLSQ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.51
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

The IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine (CID 24983278) is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(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]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

The canonical SMILES for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(C(F)(F)F)cc(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]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

The InChIKey is KOTQVRDCQIKLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F6N7O/c1-36-26-38-12-10-21(39-26)18-7-4-11-37-25(18)43-23-9-8-20(16-5-2-3-6-17(16)23)40-27-41-22-14-15(28(30,31)32)13-19(24(22)42-27)29(33,34)35/h2-14H,1H3,(H,36,38,39)(H2,40,41,42).

What are the key properties of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine?

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 595.51 g/mol, XLogP of 8.18, 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]-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 24983278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).