[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone

C23H20N8O2S — CID 167960657

IUPAC[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
SMILESNc1nc(N)c2ncn(C3CN(C(=O)c4ccccc4CSc4nc5ccccc5o4)C3)c2n1
InChIInChI=1S/C23H20N8O2S/c24-19-18-20(29-22(25)28-19)31(12-26-18)14-9-30(10-14)21(32)15-6-2-1-5-13(15)11-34-23-27-16-7-3-4-8-17(16)33-23/h1-8,12,14H,9-11H2,(H4,24,25,28,29)
InChIKeyHDIZFNKPFKORMV-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.12
Rot. Bonds5

About [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone (PubChem CID 167960657) has the molecular formula C23H20N8O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
PubChem CID167960657
Molecular FormulaC23H20N8O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
SMILESNc1nc(N)c2ncn(C3CN(C(=O)c4ccccc4CSc4nc5ccccc5o4)C3)c2n1
InChIInChI=1S/C23H20N8O2S/c24-19-18-20(29-22(25)28-19)31(12-26-18)14-9-30(10-14)21(32)15-6-2-1-5-13(15)11-34-23-27-16-7-3-4-8-17(16)33-23/h1-8,12,14H,9-11H2,(H4,24,25,28,29)
InChIKeyHDIZFNKPFKORMV-UHFFFAOYSA-N
XLogP3.12
TPSA141.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone (CID 167960657) is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone is Nc1nc(N)c2ncn(C3CN(C(=O)c4ccccc4CSc4nc5ccccc5o4)C3)c2n1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
The InChIKey is HDIZFNKPFKORMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2S/c24-19-18-20(29-22(25)28-19)31(12-26-18)14-9-30(10-14)21(32)15-6-2-1-5-13(15)11-34-23-27-16-7-3-4-8-17(16)33-23/h1-8,12,14H,9-11H2,(H4,24,25,28,29).
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone has a molecular weight of 472.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 167960657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).