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

C23H21N5O — CID 118025979

IUPAC1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H21N5O/c1-14(29)15-6-8-17(9-7-15)21-20-22(24)25-13-26-23(20)28(27-21)19-11-10-16-4-2-3-5-18(16)12-19/h2-9,13,19H,10-12H2,1H3,(H2,24,25,26)
InChIKeyAIYHABKUKCRGQB-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.01
Rot. Bonds3

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

1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone (PubChem CID 118025979) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
PubChem CID118025979
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H21N5O/c1-14(29)15-6-8-17(9-7-15)21-20-22(24)25-13-26-23(20)28(27-21)19-11-10-16-4-2-3-5-18(16)12-19/h2-9,13,19H,10-12H2,1H3,(H2,24,25,26)
InChIKeyAIYHABKUKCRGQB-UHFFFAOYSA-N
XLogP4.01
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
CID 118026255
3-amino-5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 118025994
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157493398
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-methylphenol
CID 118026010
3-(5-fluoro-6-methoxy-3-pyridinyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118025577
[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
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 118025676
4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one
CID 118025751
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone (CID 118025979) is 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
The InChIKey is AIYHABKUKCRGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-14(29)15-6-8-17(9-7-15)21-20-22(24)25-13-26-23(20)28(27-21)19-11-10-16-4-2-3-5-18(16)12-19/h2-9,13,19H,10-12H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone has a molecular weight of 383.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 118025979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).