1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C27H26N6O2 — CID 138629405

IUPAC1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CCC1C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C27H26N6O2/c1-2-23(34)32-15-17-8-13-21(32)22(14-17)33-27-24(26(28)29-16-30-27)25(31-33)18-9-11-20(12-10-18)35-19-6-4-3-5-7-19/h2-7,9-12,16-17,21-22H,1,8,13-15H2,(H2,28,29,30)
InChIKeyQHDAPGPQGHTXBU-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.61
Rot. Bonds5

About 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 138629405) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
PubChem CID138629405
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CCC1C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C27H26N6O2/c1-2-23(34)32-15-17-8-13-21(32)22(14-17)33-27-24(26(28)29-16-30-27)25(31-33)18-9-11-20(12-10-18)35-19-6-4-3-5-7-19/h2-7,9-12,16-17,21-22H,1,8,13-15H2,(H2,28,29,30)
InChIKeyQHDAPGPQGHTXBU-UHFFFAOYSA-N
XLogP4.61
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-1-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzamide
CID 138629327
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 141448704
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
CID 118356832
3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 138629215
5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione
CID 118356802
4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 142741834
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one
CID 175338957
1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one
CID 130271839
[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-ethenylsulfonylmethanone
CID 78318121
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 138629405) is 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2CCC1C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2.
What is the InChIKey of 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
The InChIKey is QHDAPGPQGHTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-2-23(34)32-15-17-8-13-21(32)22(14-17)33-27-24(26(28)29-16-30-27)25(31-33)18-9-11-20(12-10-18)35-19-6-4-3-5-7-19/h2-7,9-12,16-17,21-22H,1,8,13-15H2,(H2,28,29,30).
What are the key properties of 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one has a molecular weight of 466.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 138629405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).