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

C13H16ClN5 — CID 164568795

IUPAC2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
SMILESCN1C2=NCC3(CCCCC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C13H16ClN5/c1-18-9-7-15-11(14)17-10(9)19-12(18)16-8-13(19)5-3-2-4-6-13/h7H,2-6,8H2,1H3
InChIKeyRQPIEFGSLXYQEL-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.46
Rot. Bonds

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

2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] (PubChem CID 164568795) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane].

Molecular Properties

Compound Name2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
PubChem CID164568795
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
SMILESCN1C2=NCC3(CCCCC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C13H16ClN5/c1-18-9-7-15-11(14)17-10(9)19-12(18)16-8-13(19)5-3-2-4-6-13/h7H,2-6,8H2,1H3
InChIKeyRQPIEFGSLXYQEL-UHFFFAOYSA-N
XLogP2.46
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
The IUPAC name of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] (CID 164568795) is 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane].
What is the SMILES notation for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
The canonical SMILES for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] is CN1C2=NCC3(CCCCC3)N2c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
The InChIKey is RQPIEFGSLXYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-18-9-7-15-11(14)17-10(9)19-12(18)16-8-13(19)5-3-2-4-6-13/h7H,2-6,8H2,1H3.
What are the key properties of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]?
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] has a molecular weight of 277.76 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane] is sourced from PubChem (CID 164568795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).