2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C26H28N8O3 — CID 56849056

IUPAC2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)NCC6CCCO6)c5)n4)CCC3)cc2)cn1
InChIInChI=1S/C26H28N8O3/c27-25-29-11-18(12-30-25)17-4-6-20(7-5-17)26(8-2-9-26)24-32-23(37-33-24)19-13-31-34(15-19)16-22(35)28-14-21-3-1-10-36-21/h4-7,11-13,15,21H,1-3,8-10,14,16H2,(H,28,35)(H2,27,29,30)
InChIKeyHCJHJIPLSXVZNW-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.74
Rot. Bonds8

About 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 56849056) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID56849056
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)NCC6CCCO6)c5)n4)CCC3)cc2)cn1
InChIInChI=1S/C26H28N8O3/c27-25-29-11-18(12-30-25)17-4-6-20(7-5-17)26(8-2-9-26)24-32-23(37-33-24)19-13-31-34(15-19)16-22(35)28-14-21-3-1-10-36-21/h4-7,11-13,15,21H,1-3,8-10,14,16H2,(H,28,35)(H2,27,29,30)
InChIKeyHCJHJIPLSXVZNW-UHFFFAOYSA-N
XLogP2.74
TPSA146.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 56849056) is 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)NCC6CCCO6)c5)n4)CCC3)cc2)cn1.
What is the InChIKey of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is HCJHJIPLSXVZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c27-25-29-11-18(12-30-25)17-4-6-20(7-5-17)26(8-2-9-26)24-32-23(37-33-24)19-13-31-34(15-19)16-22(35)28-14-21-3-1-10-36-21/h4-7,11-13,15,21H,1-3,8-10,14,16H2,(H,28,35)(H2,27,29,30).
What are the key properties of 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 500.56 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 56849056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).