4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide

C22H20N6O3S — CID 66779853

IUPAC4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(S(N)(=O)=O)cc5)n4)CCC3)cc2)cn1
InChIInChI=1S/C22H20N6O3S/c23-21-25-12-16(13-26-21)14-2-6-17(7-3-14)22(10-1-11-22)20-27-19(31-28-20)15-4-8-18(9-5-15)32(24,29)30/h2-9,12-13H,1,10-11H2,(H2,23,25,26)(H2,24,29,30)
InChIKeyOWWXWZPHSFKAMG-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide

4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide (PubChem CID 66779853) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
PubChem CID66779853
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(S(N)(=O)=O)cc5)n4)CCC3)cc2)cn1
InChIInChI=1S/C22H20N6O3S/c23-21-25-12-16(13-26-21)14-2-6-17(7-3-14)22(10-1-11-22)20-27-19(31-28-20)15-4-8-18(9-5-15)32(24,29)30/h2-9,12-13H,1,10-11H2,(H2,23,25,26)(H2,24,29,30)
InChIKeyOWWXWZPHSFKAMG-UHFFFAOYSA-N
XLogP2.89
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[1-(5-pyridazin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine
CID 56848643
[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-(azetidin-1-yl)methanone
CID 56848824
5-[4-[1-[5-[1-(2-aminoethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
CID 66780354
5-[4-[1-[5-(5-propylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
CID 153059892
5-[5-[1-[5-(6-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 71040651
N-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-6-methylpyridine-3-carboxamide
CID 66779739
5-[5-[1-[5-[6-(cyclopropylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 56943931
5-[5-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 56943738
5-[5-[1-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 56943736
5-[5-[1-[5-[6-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 56944423
5-[3-methyl-4-[1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
CID 56848510
5-[5-[1-[5-(5-methyl-2H-pyrrol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 157296478

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide (CID 66779853) is 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(S(N)(=O)=O)cc5)n4)CCC3)cc2)cn1.
What is the InChIKey of 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The InChIKey is OWWXWZPHSFKAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c23-21-25-12-16(13-26-21)14-2-6-17(7-3-14)22(10-1-11-22)20-27-19(31-28-20)15-4-8-18(9-5-15)32(24,29)30/h2-9,12-13H,1,10-11H2,(H2,23,25,26)(H2,24,29,30).
What are the key properties of 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide has a molecular weight of 448.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 66779853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).