N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide

C23H22N8O — CID 138629362

IUPACN-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3ccccn3)cc1)nn2C1CC2CNC1C2
InChIInChI=1S/C23H22N8O/c24-21-19-20(14-4-6-15(7-5-14)29-23(32)16-3-1-2-8-25-16)30-31(22(19)28-12-27-21)18-10-13-9-17(18)26-11-13/h1-8,12-13,17-18,26H,9-11H2,(H,29,32)(H2,24,27,28)
InChIKeyHKDAWAUEGWWHGA-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.65
Rot. Bonds4

About N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide

N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide (PubChem CID 138629362) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide
PubChem CID138629362
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC NameN-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3ccccn3)cc1)nn2C1CC2CNC1C2
InChIInChI=1S/C23H22N8O/c24-21-19-20(14-4-6-15(7-5-14)29-23(32)16-3-1-2-8-25-16)30-31(22(19)28-12-27-21)18-10-13-9-17(18)26-11-13/h1-8,12-13,17-18,26H,9-11H2,(H,29,32)(H2,24,27,28)
InChIKeyHKDAWAUEGWWHGA-UHFFFAOYSA-N
XLogP2.65
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 138629243
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
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
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
tert-butyl 6-[4-amino-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660519
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294
tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629392
4-amino-3-(4-chlorophenyl)-N-phenylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 59633585

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 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) is N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide is Nc1ncnc2c1c(-c1ccc(NC(=O)c3ccccn3)cc1)nn2C1CC2CNC1C2.
What is the InChIKey of N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is HKDAWAUEGWWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c24-21-19-20(14-4-6-15(7-5-14)29-23(32)16-3-1-2-8-25-16)30-31(22(19)28-12-27-21)18-10-13-9-17(18)26-11-13/h1-8,12-13,17-18,26H,9-11H2,(H,29,32)(H2,24,27,28).
What are the key properties of N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide?
N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 138629362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).