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

C23H22N6 — CID 138629243

IUPAC1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C1CC2CNC1C2
InChIInChI=1S/C23H22N6/c24-22-20-21(17-8-6-16(7-9-17)15-4-2-1-3-5-15)28-29(23(20)27-13-26-22)19-11-14-10-18(19)25-12-14/h1-9,13-14,18-19,25H,10-12H2,(H2,24,26,27)
InChIKeyOKVRGEHNNUJUTM-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.67
Rot. Bonds3

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

1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 138629243) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID138629243
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C1CC2CNC1C2
InChIInChI=1S/C23H22N6/c24-22-20-21(17-8-6-16(7-9-17)15-4-2-1-3-5-15)28-29(23(20)27-13-26-22)19-11-14-10-18(19)25-12-14/h1-9,13-14,18-19,25H,10-12H2,(H2,24,26,27)
InChIKeyOKVRGEHNNUJUTM-UHFFFAOYSA-N
XLogP3.67
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide
CID 138629362
4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride
CID 138629394
4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)phenyl]benzamide
CID 138629388
4-[4-amino-1-[(4R)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 138660377
4-[4-amino-1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 138660362
4-[4-amino-1-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide;hydrochloride
CID 138629232
9-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]purin-6-amine
CID 57328036
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
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
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
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 138629243) is 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C1CC2CNC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OKVRGEHNNUJUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c24-22-20-21(17-8-6-16(7-9-17)15-4-2-1-3-5-15)28-29(23(20)27-13-26-22)19-11-14-10-18(19)25-12-14/h1-9,13-14,18-19,25H,10-12H2,(H2,24,26,27).
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 382.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 138629243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).