5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C20H16ClN7O — CID 56943833

About 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56943833) has the molecular formula C20H16ClN7O and a molecular weight of 405.85 g/mol. Its IUPAC name is 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 56943833
• Molecular Formula: C20H16ClN7O
• Molecular Weight: 405.85 g/mol
• Exact Mass: 405.11
• IUPAC Name: 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2ccc(C3(c4noc(-c5cnccc5Cl)n4)CCC3)cn2)cn1
• InChI: InChI=1S/C20H16ClN7O/c21-15-4-7-23-11-14(15)17-27-18(28-29-17)20(5-1-6-20)13-2-3-16(24-10-13)12-8-25-19(22)26-9-12/h2-4,7-11H,1,5-6H2,(H2,22,25,26)
• InChIKey: IWIXNJXZDAFRBI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.85
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56943833) is 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5cnccc5Cl)n4)CCC3)cn2)cn1.

What is the InChIKey of 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is IWIXNJXZDAFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O/c21-15-4-7-23-11-14(15)17-27-18(28-29-17)20(5-1-6-20)13-2-3-16(24-10-13)12-8-25-19(22)26-9-12/h2-4,7-11H,1,5-6H2,(H2,22,25,26).

What are the key properties of 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?

5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 405.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[5-(4-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56943833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).