2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide

C25H29N9O2 — CID 66828211

IUPAC2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide
SMILESCN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1)C(C)(C)C
InChIInChI=1S/C25H29N9O2/c1-24(2,3)33(4)20(35)15-34-14-17(12-30-34)21-31-22(32-36-21)25(8-5-9-25)18-6-7-19(27-13-18)16-10-28-23(26)29-11-16/h6-7,10-14H,5,8-9,15H2,1-4H3,(H2,26,28,29)
InChIKeyHTELJZKEPOOTIK-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.09
Rot. Bonds6

About 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide (PubChem CID 66828211) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide
PubChem CID66828211
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide
SMILESCN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1)C(C)(C)C
InChIInChI=1S/C25H29N9O2/c1-24(2,3)33(4)20(35)15-34-14-17(12-30-34)21-31-22(32-36-21)25(8-5-9-25)18-6-7-19(27-13-18)16-10-28-23(26)29-11-16/h6-7,10-14H,5,8-9,15H2,1-4H3,(H2,26,28,29)
InChIKeyHTELJZKEPOOTIK-UHFFFAOYSA-N
XLogP3.09
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?
The IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide (CID 66828211) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?
The canonical SMILES for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide is CN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1)C(C)(C)C.
What is the InChIKey of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?
The InChIKey is HTELJZKEPOOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-24(2,3)33(4)20(35)15-34-14-17(12-30-34)21-31-22(32-36-21)25(8-5-9-25)18-6-7-19(27-13-18)16-10-28-23(26)29-11-16/h6-7,10-14H,5,8-9,15H2,1-4H3,(H2,26,28,29).
What are the key properties of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?
2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide has a molecular weight of 487.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide is sourced from PubChem (CID 66828211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).