4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one

C23H17ClFN5O2 — CID 21050867

IUPAC4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
SMILESO=C1OC2(CCC(c3nc4nc(-c5ccc(Cl)cc5F)ncc4[nH]3)CC2)c2cnccc21
InChIInChI=1S/C23H17ClFN5O2/c24-13-1-2-15(17(25)9-13)20-27-11-18-21(30-20)29-19(28-18)12-3-6-23(7-4-12)16-10-26-8-5-14(16)22(31)32-23/h1-2,5,8-12H,3-4,6-7H2,(H,27,28,29,30)
InChIKeySTTUIYOUYKNBSG-UHFFFAOYSA-N
MW449.87 g/mol
LogP4.93
Rot. Bonds2

About 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one

4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one (PubChem CID 21050867) has the molecular formula C23H17ClFN5O2 and a molecular weight of 449.87 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one.

Molecular Properties

Compound Name4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
PubChem CID21050867
Molecular FormulaC23H17ClFN5O2
Molecular Weight449.87 g/mol
Exact Mass449.11
IUPAC Name4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
SMILESO=C1OC2(CCC(c3nc4nc(-c5ccc(Cl)cc5F)ncc4[nH]3)CC2)c2cnccc21
InChIInChI=1S/C23H17ClFN5O2/c24-13-1-2-15(17(25)9-13)20-27-11-18-21(30-20)29-19(28-18)12-3-6-23(7-4-12)16-10-26-8-5-14(16)22(31)32-23/h1-2,5,8-12H,3-4,6-7H2,(H,27,28,29,30)
InChIKeySTTUIYOUYKNBSG-UHFFFAOYSA-N
XLogP4.93
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
The IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one (CID 21050867) is 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one.
What is the SMILES notation for 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
The canonical SMILES for 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one is O=C1OC2(CCC(c3nc4nc(-c5ccc(Cl)cc5F)ncc4[nH]3)CC2)c2cnccc21.
What is the InChIKey of 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
The InChIKey is STTUIYOUYKNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2/c24-13-1-2-15(17(25)9-13)20-27-11-18-21(30-20)29-19(28-18)12-3-6-23(7-4-12)16-10-26-8-5-14(16)22(31)32-23/h1-2,5,8-12H,3-4,6-7H2,(H,27,28,29,30).
What are the key properties of 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one has a molecular weight of 449.87 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-fluorophenyl)-7H-purin-8-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one is sourced from PubChem (CID 21050867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).