4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline

C24H24N6O — CID 66589133

IUPAC4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C24H24N6O/c25-18-8-6-17(7-9-18)22-27-23(29-14-19-10-11-20(15-29)31-19)21-12-26-30(24(21)28-22)13-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13-15,25H2
InChIKeyQLXHXMOQBPLTGD-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.49
Rot. Bonds4

About 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline

4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline (PubChem CID 66589133) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline.

Molecular Properties

Compound Name4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline
PubChem CID66589133
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C24H24N6O/c25-18-8-6-17(7-9-18)22-27-23(29-14-19-10-11-20(15-29)31-19)21-12-26-30(24(21)28-22)13-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13-15,25H2
InChIKeyQLXHXMOQBPLTGD-UHFFFAOYSA-N
XLogP3.49
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 68730975
(3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 90974942
3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 86629371
[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 143794608
[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid
CID 57424433
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25262616
1-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea
CID 57424470
[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid
CID 66589063
4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
CID 72567288
1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424436
1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 45488020
4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
CID 118084865

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
The IUPAC name of 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline (CID 66589133) is 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline.
What is the SMILES notation for 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
The canonical SMILES for 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline is Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
The InChIKey is QLXHXMOQBPLTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c25-18-8-6-17(7-9-18)22-27-23(29-14-19-10-11-20(15-29)31-19)21-12-26-30(24(21)28-22)13-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13-15,25H2.
What are the key properties of 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline has a molecular weight of 412.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 66589133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).