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

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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).