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

C20H19FN6S — CID 135218094

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cnc2n[nH]c(-c3nc(NC4CC5CCC4CC5)c4ccsc4n3)c2c1
InChIInChI=1S/C20H19FN6S/c21-12-8-14-16(26-27-17(14)22-9-12)19-24-18(13-5-6-28-20(13)25-19)23-15-7-10-1-3-11(15)4-2-10/h5-6,8-11,15H,1-4,7H2,(H,22,26,27)(H,23,24,25)
InChIKeyKXVFPRMLKIDKST-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.76
Rot. Bonds3

About 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

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 (PubChem CID 135218094) has the molecular formula C20H19FN6S and a molecular weight of 394.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID135218094
Molecular FormulaC20H19FN6S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cnc2n[nH]c(-c3nc(NC4CC5CCC4CC5)c4ccsc4n3)c2c1
InChIInChI=1S/C20H19FN6S/c21-12-8-14-16(26-27-17(14)22-9-12)19-24-18(13-5-6-28-20(13)25-19)23-15-7-10-1-3-11(15)4-2-10/h5-6,8-11,15H,1-4,7H2,(H,22,26,27)(H,23,24,25)
InChIKeyKXVFPRMLKIDKST-UHFFFAOYSA-N
XLogP4.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide
CID 167449462
N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine
CID 167449319
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine
CID 147270423
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
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
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 157393308
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine
CID 161012562
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
CID 167449447
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cnc2n[nH]c(-c3nc(NC4CC5CCC4CC5)c4ccsc4n3)c2c1.
What is the InChIKey of 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?
The InChIKey is KXVFPRMLKIDKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6S/c21-12-8-14-16(26-27-17(14)22-9-12)19-24-18(13-5-6-28-20(13)25-19)23-15-7-10-1-3-11(15)4-2-10/h5-6,8-11,15H,1-4,7H2,(H,22,26,27)(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 394.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135218094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).