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

C23H21FN8O — CID 138660377

IUPAC4-[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
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(F)ccn3)cc1)nn2C1C[C@@H]2CNC1C2
InChIInChI=1S/C23H21FN8O/c24-15-5-6-26-18(9-15)30-23(33)14-3-1-13(2-4-14)20-19-21(25)28-11-29-22(19)32(31-20)17-8-12-7-16(17)27-10-12/h1-6,9,11-12,16-17,27H,7-8,10H2,(H2,25,28,29)(H,26,30,33)/t12-,16?,17?/m1/s1
InChIKeyHZVKIIXIBVXARF-AXOLYNHLSA-N
MW444.47 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 138660377) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID138660377
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name4-[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
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(F)ccn3)cc1)nn2C1C[C@@H]2CNC1C2
InChIInChI=1S/C23H21FN8O/c24-15-5-6-26-18(9-15)30-23(33)14-3-1-13(2-4-14)20-19-21(25)28-11-29-22(19)32(31-20)17-8-12-7-16(17)27-10-12/h1-6,9,11-12,16-17,27H,7-8,10H2,(H2,25,28,29)(H,26,30,33)/t12-,16?,17?/m1/s1
InChIKeyHZVKIIXIBVXARF-AXOLYNHLSA-N
XLogP2.78
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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-[(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
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-[(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
4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90304200
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 146524019
4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692369
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(F)ccn3)cc1)nn2C1C[C@@H]2CNC1C2.
What is the InChIKey of 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?
The InChIKey is HZVKIIXIBVXARF-AXOLYNHLSA-N. The full InChI is InChI=1S/C23H21FN8O/c24-15-5-6-26-18(9-15)30-23(33)14-3-1-13(2-4-14)20-19-21(25)28-11-29-22(19)32(31-20)17-8-12-7-16(17)27-10-12/h1-6,9,11-12,16-17,27H,7-8,10H2,(H2,25,28,29)(H,26,30,33)/t12-,16?,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138660377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).