2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine

C23H24F2N6 — CID 157155817

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ncn2C
InChIInChI=1S/C23H24F2N6/c1-11-12-3-5-13(6-4-12)18(11)28-22-20-23(31(2)10-27-20)30-21(29-22)16-9-26-19-15(16)7-14(24)8-17(19)25/h7-13,18,26H,3-6H2,1-2H3,(H,28,29,30)
InChIKeyYYOUXGQFJIDOSO-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.03
Rot. Bonds3

About 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine

2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine (PubChem CID 157155817) has the molecular formula C23H24F2N6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine
PubChem CID157155817
Molecular FormulaC23H24F2N6
Molecular Weight422.48 g/mol
Exact Mass422.20
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ncn2C
InChIInChI=1S/C23H24F2N6/c1-11-12-3-5-13(6-4-12)18(11)28-22-20-23(31(2)10-27-20)30-21(29-22)16-9-26-19-15(16)7-14(24)8-17(19)25/h7-13,18,26H,3-6H2,1-2H3,(H,28,29,30)
InChIKeyYYOUXGQFJIDOSO-UHFFFAOYSA-N
XLogP5.03
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine with MolForge

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Related Compounds

3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine
CID 158504905
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
CID 158290075
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine
CID 157123751
2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine
CID 157123750
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine
CID 158543654
3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272519
7-chloro-2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine;7-chloro-2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine;bis(2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-amine);2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 159907411
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272511
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-methylphenyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine
CID 158543650
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 167524450

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine (CID 157155817) is 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ncn2C.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine?
The InChIKey is YYOUXGQFJIDOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6/c1-11-12-3-5-13(6-4-12)18(11)28-22-20-23(31(2)10-27-20)30-21(29-22)16-9-26-19-15(16)7-14(24)8-17(19)25/h7-13,18,26H,3-6H2,1-2H3,(H,28,29,30).
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine?
2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine has a molecular weight of 422.48 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine is sourced from PubChem (CID 157155817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).