3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H24N6O — CID 138629215

IUPAC3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C=CN1CC2CC1C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C26H24N6O/c1-2-12-31-15-17-13-21(31)22(14-17)32-26-23(25(27)28-16-29-26)24(30-32)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h3-12,16-17,21-22H,1,13-15H2,(H2,27,28,29)
InChIKeyIGFFILLGPCPFGZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.80
Rot. Bonds5

About 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 138629215) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID138629215
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C=CN1CC2CC1C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C26H24N6O/c1-2-12-31-15-17-13-21(31)22(14-17)32-26-23(25(27)28-16-29-26)24(30-32)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h3-12,16-17,21-22H,1,13-15H2,(H2,27,28,29)
InChIKeyIGFFILLGPCPFGZ-UHFFFAOYSA-N
XLogP4.80
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

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
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]propanal
CID 174457291
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629386
1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163405666
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
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318
1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 146508340
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 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) is 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is C=C=CN1CC2CC1C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IGFFILLGPCPFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-2-12-31-15-17-13-21(31)22(14-17)32-26-23(25(27)28-16-29-26)24(30-32)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h3-12,16-17,21-22H,1,13-15H2,(H2,27,28,29).
What are the key properties of 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 436.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 138629215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).