N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide

C21H17ClF2N6O2 — CID 118063545

IUPACN-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide
SMILESCOc1cc(F)cc(-c2nn(CCNC(=O)c3ccc(F)cc3Cl)c3ncnc(N)c23)c1
InChIInChI=1S/C21H17ClF2N6O2/c1-32-14-7-11(6-13(24)8-14)18-17-19(25)27-10-28-20(17)30(29-18)5-4-26-21(31)15-3-2-12(23)9-16(15)22/h2-3,6-10H,4-5H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyYOVOBOJEKOTOFK-UHFFFAOYSA-N
MW458.86 g/mol
LogP3.45
Rot. Bonds6

About N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide

N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide (PubChem CID 118063545) has the molecular formula C21H17ClF2N6O2 and a molecular weight of 458.86 g/mol. Its IUPAC name is N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide
PubChem CID118063545
Molecular FormulaC21H17ClF2N6O2
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC NameN-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide
SMILESCOc1cc(F)cc(-c2nn(CCNC(=O)c3ccc(F)cc3Cl)c3ncnc(N)c23)c1
InChIInChI=1S/C21H17ClF2N6O2/c1-32-14-7-11(6-13(24)8-14)18-17-19(25)27-10-28-20(17)30(29-18)5-4-26-21(31)15-3-2-12(23)9-16(15)22/h2-3,6-10H,4-5H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyYOVOBOJEKOTOFK-UHFFFAOYSA-N
XLogP3.45
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063629
1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 87141549
2-chloro-4-fluoro-N-[2-(4-methoxy-2-methyl-6-oxo-1-pyridinyl)ethyl]benzamide
CID 91817021
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide
CID 169100084
N-(3-aminobutyl)-2-chloro-4-fluorobenzamide
CID 63254096
2-chloro-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 17144545
2-chloro-4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]benzamide
CID 33430634
2-chloro-4-fluoro-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 121079000
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633694
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide?
The IUPAC name of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide (CID 118063545) is N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide is COc1cc(F)cc(-c2nn(CCNC(=O)c3ccc(F)cc3Cl)c3ncnc(N)c23)c1.
What is the InChIKey of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide?
The InChIKey is YOVOBOJEKOTOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O2/c1-32-14-7-11(6-13(24)8-14)18-17-19(25)27-10-28-20(17)30(29-18)5-4-26-21(31)15-3-2-12(23)9-16(15)22/h2-3,6-10H,4-5H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide?
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide has a molecular weight of 458.86 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 118063545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).