(2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C23H18FN5O2 — CID 90757198

IUPAC(2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1O[C@@]2(CCCC[C@H]2c2nc3nc(-c4ccc(F)cn4)ncc3[nH]2)c2ccccc21
InChIInChI=1S/C23H18FN5O2/c24-13-8-9-17(25-11-13)20-26-12-18-21(29-20)28-19(27-18)16-7-3-4-10-23(16)15-6-2-1-5-14(15)22(30)31-23/h1-2,5-6,8-9,11-12,16H,3-4,7,10H2,(H,26,27,28,29)/t16-,23-/m0/s1
InChIKeyHTIXZUMBJRCKCH-HJPURHCSSA-N
MW415.43 g/mol
LogP4.28
Rot. Bonds2

About (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

(2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 90757198) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID90757198
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name(2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1O[C@@]2(CCCC[C@H]2c2nc3nc(-c4ccc(F)cn4)ncc3[nH]2)c2ccccc21
InChIInChI=1S/C23H18FN5O2/c24-13-8-9-17(25-11-13)20-26-12-18-21(29-20)28-19(27-18)16-7-3-4-10-23(16)15-6-2-1-5-14(15)22(30)31-23/h1-2,5-6,8-9,11-12,16H,3-4,7,10H2,(H,26,27,28,29)/t16-,23-/m0/s1
InChIKeyHTIXZUMBJRCKCH-HJPURHCSSA-N
XLogP4.28
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 90757198) is (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1O[C@@]2(CCCC[C@H]2c2nc3nc(-c4ccc(F)cn4)ncc3[nH]2)c2ccccc21.
What is the InChIKey of (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is HTIXZUMBJRCKCH-HJPURHCSSA-N. The full InChI is InChI=1S/C23H18FN5O2/c24-13-8-9-17(25-11-13)20-26-12-18-21(29-20)28-19(27-18)16-7-3-4-10-23(16)15-6-2-1-5-14(15)22(30)31-23/h1-2,5-6,8-9,11-12,16H,3-4,7,10H2,(H,26,27,28,29)/t16-,23-/m0/s1.
What are the key properties of (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
(2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 415.43 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[2-(5-fluoro-2-pyridinyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 90757198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).