N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C19H20N6O2 — CID 177313599

IUPACN-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCNC(=O)c1cccc(-c2nc(N3C4CCC3COC4)nc3[nH]ncc23)c1
InChIInChI=1S/C19H20N6O2/c1-20-18(26)12-4-2-3-11(7-12)16-15-8-21-24-17(15)23-19(22-16)25-13-5-6-14(25)10-27-9-13/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H,20,26)(H,21,22,23,24)
InChIKeyROTMWFKLJXZDHN-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.75
Rot. Bonds3

About N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 177313599) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID177313599
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC NameN-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCNC(=O)c1cccc(-c2nc(N3C4CCC3COC4)nc3[nH]ncc23)c1
InChIInChI=1S/C19H20N6O2/c1-20-18(26)12-4-2-3-11(7-12)16-15-8-21-24-17(15)23-19(22-16)25-13-5-6-14(25)10-27-9-13/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H,20,26)(H,21,22,23,24)
InChIKeyROTMWFKLJXZDHN-UHFFFAOYSA-N
XLogP1.75
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(2,2-dimethylhydrazinecarbonyl)phenyl)urea
CID 45488059
4-(3-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)ureido)-N-(pyrrolidin-1-yl)benzamide
CID 45488060
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)(morpholino)methanone
CID 71525989
US11566028, Example 44
CID 156273544
2-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]benzamide
CID 153573196
[4-[1-[(4-Aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 68212436
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 138404001
6-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
CID 162664120
N-(2-hydroxyethyl)-3-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
CID 172436402
US20250230159, Example 49
CID 176827408
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-(morpholin-4-ylmethyl)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 138403984
N,N-dimethyl-4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 170566072

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 177313599) is N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is CNC(=O)c1cccc(-c2nc(N3C4CCC3COC4)nc3[nH]ncc23)c1.
What is the InChIKey of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is ROTMWFKLJXZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-20-18(26)12-4-2-3-11(7-12)16-15-8-21-24-17(15)23-19(22-16)25-13-5-6-14(25)10-27-9-13/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H,20,26)(H,21,22,23,24).
What are the key properties of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 364.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 177313599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).