N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C27H30N8O3 — CID 177313294

IUPACN-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCNC(=O)c1cccc(-c2nc(N3C4CCC3COC4)nc3c2cnn3-c2ccn(C3CCCCO3)n2)c1
InChIInChI=1S/C27H30N8O3/c1-28-26(36)18-6-4-5-17(13-18)24-21-14-29-35(22-10-11-33(32-22)23-7-2-3-12-38-23)25(21)31-27(30-24)34-19-8-9-20(34)16-37-15-19/h4-6,10-11,13-14,19-20,23H,2-3,7-9,12,15-16H2,1H3,(H,28,36)
InChIKeyMGZFBGFCGUMSNA-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.11
Rot. Bonds5

About N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 177313294) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]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)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID177313294
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC NameN-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCNC(=O)c1cccc(-c2nc(N3C4CCC3COC4)nc3c2cnn3-c2ccn(C3CCCCO3)n2)c1
InChIInChI=1S/C27H30N8O3/c1-28-26(36)18-6-4-5-17(13-18)24-21-14-29-35(22-10-11-33(32-22)23-7-2-3-12-38-23)25(21)31-27(30-24)34-19-8-9-20(34)16-37-15-19/h4-6,10-11,13-14,19-20,23H,2-3,7-9,12,15-16H2,1H3,(H,28,36)
InChIKeyMGZFBGFCGUMSNA-UHFFFAOYSA-N
XLogP3.11
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-methyl-3-[2-[(3S)-3-methylmorpholin-4-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 118591386
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
CID 90437226
ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate
CID 177313631
8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 177313345
N-methyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 58279487
N-[4-(3-methylphenyl)-1-(oxan-2-yl)pyrazol-3-yl]acetamide
CID 68667821
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 138533925
3-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)benzamide
CID 118792986
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 25262792
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide
CID 155346285

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]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)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 177313294) is N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]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)-1-[1-(oxan-2-yl)pyrazol-3-yl]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)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is CNC(=O)c1cccc(-c2nc(N3C4CCC3COC4)nc3c2cnn3-c2ccn(C3CCCCO3)n2)c1.
What is the InChIKey of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is MGZFBGFCGUMSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-28-26(36)18-6-4-5-17(13-18)24-21-14-29-35(22-10-11-33(32-22)23-7-2-3-12-38-23)25(21)31-27(30-24)34-19-8-9-20(34)16-37-15-19/h4-6,10-11,13-14,19-20,23H,2-3,7-9,12,15-16H2,1H3,(H,28,36).
What are the key properties of N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 514.59 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 177313294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).