3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C38H40N12O3 — CID 66780086

IUPAC3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCN(C)c1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1.Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5=O)n4)CCC3)cc2)cn1
InChIInChI=1S/C20H20N6O2.C18H20N6O/c21-18-22-11-14(12-23-18)13-4-6-15(7-5-13)20(8-2-9-20)17-24-19(28-25-17)26-10-1-3-16(26)27;1-24(2)17-22-15(23-25-17)18(8-3-9-18)14-6-4-12(5-7-14)13-10-20-16(19)21-11-13/h4-7,11-12H,1-3,8-10H2,(H2,21,22,23);4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyLGBUTDSSTKAQHO-UHFFFAOYSA-N
MW712.82 g/mol
LogP5.35
Rot. Bonds8

About 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 66780086) has the molecular formula C38H40N12O3 and a molecular weight of 712.82 g/mol. Its IUPAC name is 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID66780086
Molecular FormulaC38H40N12O3
Molecular Weight712.82 g/mol
Exact Mass712.33
IUPAC Name3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCN(C)c1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1.Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5=O)n4)CCC3)cc2)cn1
InChIInChI=1S/C20H20N6O2.C18H20N6O/c21-18-22-11-14(12-23-18)13-4-6-15(7-5-13)20(8-2-9-20)17-24-19(28-25-17)26-10-1-3-16(26)27;1-24(2)17-22-15(23-25-17)18(8-3-9-18)14-6-4-12(5-7-14)13-10-20-16(19)21-11-13/h4-7,11-12H,1-3,8-10H2,(H2,21,22,23);4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyLGBUTDSSTKAQHO-UHFFFAOYSA-N
XLogP5.35
TPSA204.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 66780086) is 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is CN(C)c1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1.Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5=O)n4)CCC3)cc2)cn1.
What is the InChIKey of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is LGBUTDSSTKAQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C18H20N6O/c21-18-22-11-14(12-23-18)13-4-6-15(7-5-13)20(8-2-9-20)17-24-19(28-25-17)26-10-1-3-16(26)27;1-24(2)17-22-15(23-25-17)18(8-3-9-18)14-6-4-12(5-7-14)13-10-20-16(19)21-11-13/h4-7,11-12H,1-3,8-10H2,(H2,21,22,23);4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 712.82 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine;1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 66780086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).