2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione

C22H22F2N6O2 — CID 144504444

IUPAC2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
SMILESCN1C(=O)Cn2c1nc1nc(N3CCCC4(CC4)C3)n(Cc3cc(F)ccc3F)c1c2=O
InChIInChI=1S/C22H22F2N6O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-8-2-5-22(12-28)6-7-22)29(17)10-13-9-14(23)3-4-15(13)24/h3-4,9H,2,5-8,10-12H2,1H3
InChIKeyQSNUYHFAEOALAO-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.28
Rot. Bonds3

About 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione

2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione (PubChem CID 144504444) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione.

Molecular Properties

Compound Name2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
PubChem CID144504444
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
SMILESCN1C(=O)Cn2c1nc1nc(N3CCCC4(CC4)C3)n(Cc3cc(F)ccc3F)c1c2=O
InChIInChI=1S/C22H22F2N6O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-8-2-5-22(12-28)6-7-22)29(17)10-13-9-14(23)3-4-15(13)24/h3-4,9H,2,5-8,10-12H2,1H3
InChIKeyQSNUYHFAEOALAO-UHFFFAOYSA-N
XLogP2.28
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
The IUPAC name of 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione (CID 144504444) is 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione.
What is the SMILES notation for 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
The canonical SMILES for 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione is CN1C(=O)Cn2c1nc1nc(N3CCCC4(CC4)C3)n(Cc3cc(F)ccc3F)c1c2=O.
What is the InChIKey of 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
The InChIKey is QSNUYHFAEOALAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-8-2-5-22(12-28)6-7-22)29(17)10-13-9-14(23)3-4-15(13)24/h3-4,9H,2,5-8,10-12H2,1H3.
What are the key properties of 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione has a molecular weight of 440.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione is sourced from PubChem (CID 144504444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).