1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C30H35N9O2 — CID 72837054

About 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 72837054) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 72837054
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: CC(C)(C)CC(=O)N1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1
• InChI: InChI=1S/C30H35N9O2/c1-29(2,3)15-25(40)39-13-11-38(12-14-39)24-8-5-20(16-33-24)26-36-27(37-41-26)30(9-4-10-30)22-6-7-23(32-19-22)21-17-34-28(31)35-18-21/h5-8,16-19H,4,9-15H2,1-3H3,(H2,31,34,35)
• InChIKey: WSGWRYWYKXLIKE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 140.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 72837054) is 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1.

What is the InChIKey of 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is WSGWRYWYKXLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-29(2,3)15-25(40)39-13-11-38(12-14-39)24-8-5-20(16-33-24)26-36-27(37-41-26)30(9-4-10-30)22-6-7-23(32-19-22)21-17-34-28(31)35-18-21/h5-8,16-19H,4,9-15H2,1-3H3,(H2,31,34,35).

What are the key properties of 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?

1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 553.67 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 72837054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).