4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile

C25H26N6O — CID 156891336

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile (PubChem CID 156891336) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile
• PubChem CID: 156891336
• Molecular Formula: C25H26N6O
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.22
• IUPAC Name: 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile
• SMILES: Cc1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(N2C3CCC2CC3)n1
• InChI: InChI=1S/C25H26N6O/c1-16-10-21(12-24(30-16)31-19-3-4-20(31)6-5-19)32-23-11-17(13-27)2-7-22(23)25-28-14-18(8-9-26)15-29-25/h2,7,10-12,14-15,19-20H,3-6,8-9,26H2,1H3
• InChIKey: MHUAHCQPZPDJSB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile (CID 156891336) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile is Cc1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(N2C3CCC2CC3)n1.

What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile?

The InChIKey is MHUAHCQPZPDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-16-10-21(12-24(30-16)31-19-3-4-20(31)6-5-19)32-23-11-17(13-27)2-7-22(23)25-28-14-18(8-9-26)15-29-25/h2,7,10-12,14-15,19-20H,3-6,8-9,26H2,1H3.

What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile?

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile has a molecular weight of 426.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 156891336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).