2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]

C13H14ClF2N5 — CID 164568770

IUPAC2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
SMILESCN1C2=NCC3(CCC(F)(F)CC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C13H14ClF2N5/c1-20-8-6-17-10(14)19-9(8)21-11(20)18-7-12(21)2-4-13(15,16)5-3-12/h6H,2-5,7H2,1H3
InChIKeyWBXIZMVTCRPLIT-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.70
Rot. Bonds

About 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]

2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] (PubChem CID 164568770) has the molecular formula C13H14ClF2N5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane].

Molecular Properties

Compound Name2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
PubChem CID164568770
Molecular FormulaC13H14ClF2N5
Molecular Weight313.74 g/mol
Exact Mass313.09
IUPAC Name2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
SMILESCN1C2=NCC3(CCC(F)(F)CC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C13H14ClF2N5/c1-20-8-6-17-10(14)19-9(8)21-11(20)18-7-12(21)2-4-13(15,16)5-3-12/h6H,2-5,7H2,1H3
InChIKeyWBXIZMVTCRPLIT-UHFFFAOYSA-N
XLogP2.70
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
The IUPAC name of 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] (CID 164568770) is 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane].
What is the SMILES notation for 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
The canonical SMILES for 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] is CN1C2=NCC3(CCC(F)(F)CC3)N2c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
The InChIKey is WBXIZMVTCRPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N5/c1-20-8-6-17-10(14)19-9(8)21-11(20)18-7-12(21)2-4-13(15,16)5-3-12/h6H,2-5,7H2,1H3.
What are the key properties of 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] has a molecular weight of 313.74 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] is sourced from PubChem (CID 164568770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).