(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone

C17H16BrN7O2 — CID 166383756

IUPAC(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
SMILESNc1nc(N)c2ncn(C3CN(C(=O)C4Cc5cc(Br)ccc5O4)C3)c2n1
InChIInChI=1S/C17H16BrN7O2/c18-9-1-2-11-8(3-9)4-12(27-11)16(26)24-5-10(6-24)25-7-21-13-14(19)22-17(20)23-15(13)25/h1-3,7,10,12H,4-6H2,(H4,19,20,22,23)
InChIKeyQAPOEBYPAMNLCZ-UHFFFAOYSA-N
MW430.27 g/mol
LogP1.14
Rot. Bonds2

About (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone

(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone (PubChem CID 166383756) has the molecular formula C17H16BrN7O2 and a molecular weight of 430.27 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
PubChem CID166383756
Molecular FormulaC17H16BrN7O2
Molecular Weight430.27 g/mol
Exact Mass429.05
IUPAC Name(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
SMILESNc1nc(N)c2ncn(C3CN(C(=O)C4Cc5cc(Br)ccc5O4)C3)c2n1
InChIInChI=1S/C17H16BrN7O2/c18-9-1-2-11-8(3-9)4-12(27-11)16(26)24-5-10(6-24)25-7-21-13-14(19)22-17(20)23-15(13)25/h1-3,7,10,12H,4-6H2,(H4,19,20,22,23)
InChIKeyQAPOEBYPAMNLCZ-UHFFFAOYSA-N
XLogP1.14
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
The IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone (CID 166383756) is (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone is Nc1nc(N)c2ncn(C3CN(C(=O)C4Cc5cc(Br)ccc5O4)C3)c2n1.
What is the InChIKey of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
The InChIKey is QAPOEBYPAMNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7O2/c18-9-1-2-11-8(3-9)4-12(27-11)16(26)24-5-10(6-24)25-7-21-13-14(19)22-17(20)23-15(13)25/h1-3,7,10,12H,4-6H2,(H4,19,20,22,23).
What are the key properties of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone?
(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone has a molecular weight of 430.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 166383756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).