3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide

C22H20N6O — CID 118025879

IUPAC3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2nn(C3CCCc4ccccc43)c3ncnc(N)c23)c1
InChIInChI=1S/C22H20N6O/c23-20-18-19(14-7-3-8-15(11-14)21(24)29)27-28(22(18)26-12-25-20)17-10-4-6-13-5-1-2-9-16(13)17/h1-3,5,7-9,11-12,17H,4,6,10H2,(H2,24,29)(H2,23,25,26)
InChIKeyZZHOBERSXHXQPZ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.10
Rot. Bonds3

About 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide

3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide (PubChem CID 118025879) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
PubChem CID118025879
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2nn(C3CCCc4ccccc43)c3ncnc(N)c23)c1
InChIInChI=1S/C22H20N6O/c23-20-18-19(14-7-3-8-15(11-14)21(24)29)27-28(22(18)26-12-25-20)17-10-4-6-13-5-1-2-9-16(13)17/h1-3,5,7-9,11-12,17H,4,6,10H2,(H2,24,29)(H2,23,25,26)
InChIKeyZZHOBERSXHXQPZ-UHFFFAOYSA-N
XLogP3.10
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-amino-1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 118025701
1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
CID 118025979
N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide
CID 118025615
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025680
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 118025676
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455
3-amino-5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 118025994
5-[4-amino-1-[2-(2,3-dihydro-1H-inden-1-yl)cyclopropyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 166787652
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide
CID 58269141
2-[4-amino-1-(7-cyclopropyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 136951204
[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate
CID 118025732
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide (CID 118025879) is 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide is NC(=O)c1cccc(-c2nn(C3CCCc4ccccc43)c3ncnc(N)c23)c1.
What is the InChIKey of 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide?
The InChIKey is ZZHOBERSXHXQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-20-18-19(14-7-3-8-15(11-14)21(24)29)27-28(22(18)26-12-25-20)17-10-4-6-13-5-1-2-9-16(13)17/h1-3,5,7-9,11-12,17H,4,6,10H2,(H2,24,29)(H2,23,25,26).
What are the key properties of 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide?
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide has a molecular weight of 384.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 118025879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).