3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H26FN5O2 — CID 134272650

IUPAC3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN(C)c1cccc2c(-c3ncc(F)c(NC4C5CCC(CC5)C4C(=O)O)n3)c[nH]c12
InChIInChI=1S/C23H26FN5O2/c1-29(2)17-5-3-4-14-15(10-25-20(14)17)21-26-11-16(24)22(28-21)27-19-13-8-6-12(7-9-13)18(19)23(30)31/h3-5,10-13,18-19,25H,6-9H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyYYXOFKRQPCCGMR-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.13
Rot. Bonds5

About 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272650) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134272650
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN(C)c1cccc2c(-c3ncc(F)c(NC4C5CCC(CC5)C4C(=O)O)n3)c[nH]c12
InChIInChI=1S/C23H26FN5O2/c1-29(2)17-5-3-4-14-15(10-25-20(14)17)21-26-11-16(24)22(28-21)27-19-13-8-6-12(7-9-13)18(19)23(30)31/h3-5,10-13,18-19,25H,6-9H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyYYXOFKRQPCCGMR-UHFFFAOYSA-N
XLogP4.13
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142287883
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 167524450
(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272770
3-[[5-fluoro-2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134526902
(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158691001
3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976346
(2S,3S)-3-[[7-(dimethylamino)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 169029086
3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272519

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272650) is 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN(C)c1cccc2c(-c3ncc(F)c(NC4C5CCC(CC5)C4C(=O)O)n3)c[nH]c12.
What is the InChIKey of 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YYXOFKRQPCCGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-29(2)17-5-3-4-14-15(10-25-20(14)17)21-26-11-16(24)22(28-21)27-19-13-8-6-12(7-9-13)18(19)23(30)31/h3-5,10-13,18-19,25H,6-9H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).