3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H22F2N6O2 — CID 134272473

IUPAC3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1cnc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C23H22F2N6O2/c1-31-9-27-19-21(28-17-11-4-2-10(3-5-11)16(17)23(32)33)29-20(30-22(19)31)14-8-26-18-13(14)6-12(24)7-15(18)25/h6-11,16-17,26H,2-5H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyCTQYLFIWIUQWHC-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.09
Rot. Bonds4

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272473) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134272473
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1cnc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C23H22F2N6O2/c1-31-9-27-19-21(28-17-11-4-2-10(3-5-11)16(17)23(32)33)29-20(30-22(19)31)14-8-26-18-13(14)6-12(24)7-15(18)25/h6-11,16-17,26H,2-5H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyCTQYLFIWIUQWHC-UHFFFAOYSA-N
XLogP4.09
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272473) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1cnc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21.
What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is CTQYLFIWIUQWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-31-9-27-19-21(28-17-11-4-2-10(3-5-11)16(17)23(32)33)29-20(30-22(19)31)14-8-26-18-13(14)6-12(24)7-15(18)25/h6-11,16-17,26H,2-5H2,1H3,(H,32,33)(H,28,29,30).
What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 452.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).