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

C24H23N9O2 — CID 66828369

IUPAC4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNC(=O)C6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C24H23N9O2/c25-23-29-11-16(12-30-23)18-4-3-17(13-27-18)24(6-1-7-24)22-31-21(35-32-22)15-2-5-19(28-10-15)33-9-8-26-20(34)14-33/h2-5,10-13H,1,6-9,14H2,(H,26,34)(H2,25,29,30)
InChIKeyGKHXEQMWOLBHPN-UHFFFAOYSA-N
MW469.51 g/mol
LogP1.97
Rot. Bonds5

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

4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one (PubChem CID 66828369) has the molecular formula C24H23N9O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one
PubChem CID66828369
Molecular FormulaC24H23N9O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNC(=O)C6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C24H23N9O2/c25-23-29-11-16(12-30-23)18-4-3-17(13-27-18)24(6-1-7-24)22-31-21(35-32-22)15-2-5-19(28-10-15)33-9-8-26-20(34)14-33/h2-5,10-13H,1,6-9,14H2,(H,26,34)(H2,25,29,30)
InChIKeyGKHXEQMWOLBHPN-UHFFFAOYSA-N
XLogP1.97
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one (CID 66828369) is 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNC(=O)C6)nc5)n4)CCC3)cn2)cn1.
What is the InChIKey of 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one?
The InChIKey is GKHXEQMWOLBHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O2/c25-23-29-11-16(12-30-23)18-4-3-17(13-27-18)24(6-1-7-24)22-31-21(35-32-22)15-2-5-19(28-10-15)33-9-8-26-20(34)14-33/h2-5,10-13H,1,6-9,14H2,(H,26,34)(H2,25,29,30).
What are the key properties of 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one?
4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one has a molecular weight of 469.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 66828369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).