4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide

C26H25N5O2 — CID 58587735

About 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide

4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 58587735) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 58587735
• Molecular Formula: C26H25N5O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.20
• IUPAC Name: 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2C)n1
• InChI: InChI=1S/C26H25N5O2/c1-17-11-12-20(24(32)30-18(2)19-8-5-4-6-9-19)16-23(17)33-25-21(10-7-14-28-25)22-13-15-29-26(27-3)31-22/h4-16,18H,1-3H3,(H,30,32)(H,27,29,31)/t18-/m0/s1
• InChIKey: KHIMUSAIUCCXES-SFHVURJKSA-N
• XLogP: 5.17
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide (CID 58587735) is 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide is CNc1nccc(-c2cccnc2Oc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2C)n1.

What is the InChIKey of 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is KHIMUSAIUCCXES-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17-11-12-20(24(32)30-18(2)19-8-5-4-6-9-19)16-23(17)33-25-21(10-7-14-28-25)22-13-15-29-26(27-3)31-22/h4-16,18H,1-3H3,(H,30,32)(H,27,29,31)/t18-/m0/s1.

What are the key properties of 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide?

4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 58587735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).