N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine

C18H18F2N6 — CID 167449433

IUPACN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
SMILESFc1cnc2n[nH]c(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c2c1
InChIInChI=1S/C18H18F2N6/c19-11-6-12-15(25-26-16(12)21-7-11)18-22-8-13(20)17(24-18)23-14-5-9-1-3-10(14)4-2-9/h6-10,14H,1-5H2,(H,21,25,26)(H,22,23,24)
InChIKeyYNSSWJHVKCLPSA-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.68
Rot. Bonds3

About N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine (PubChem CID 167449433) has the molecular formula C18H18F2N6 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
PubChem CID167449433
Molecular FormulaC18H18F2N6
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
SMILESFc1cnc2n[nH]c(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c2c1
InChIInChI=1S/C18H18F2N6/c19-11-6-12-15(25-26-16(12)21-7-11)18-22-8-13(20)17(24-18)23-14-5-9-1-3-10(14)4-2-9/h6-10,14H,1-5H2,(H,21,25,26)(H,22,23,24)
InChIKeyYNSSWJHVKCLPSA-UHFFFAOYSA-N
XLogP3.68
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine with MolForge

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Related Compounds

N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 135218094
N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide
CID 137469681
3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
CID 157498812
(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
N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 79075583
1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158898336
7-(2-fluoroethyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 157136088
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile
CID 142295800
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine
CID 167449348
methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 161439586
ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 142296663

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine (CID 167449433) is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine is Fc1cnc2n[nH]c(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c2c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine?
The InChIKey is YNSSWJHVKCLPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6/c19-11-6-12-15(25-26-16(12)21-7-11)18-22-8-13(20)17(24-18)23-14-5-9-1-3-10(14)4-2-9/h6-10,14H,1-5H2,(H,21,25,26)(H,22,23,24).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine has a molecular weight of 356.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 167449433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).