3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine

C22H18F2N6O3 — CID 150994307

IUPAC3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine
SMILESO=[N+]([O-])c1c(F)cccc1Oc1ccc(-c2nn(C3CCCNC3)c3ncncc23)c(F)c1
InChIInChI=1S/C22H18F2N6O3/c23-17-4-1-5-19(21(17)30(31)32)33-14-6-7-15(18(24)9-14)20-16-11-26-12-27-22(16)29(28-20)13-3-2-8-25-10-13/h1,4-7,9,11-13,25H,2-3,8,10H2
InChIKeyLSTMYMRGXQEWQG-UHFFFAOYSA-N
MW452.42 g/mol
LogP4.40
Rot. Bonds5

About 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine

3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine (PubChem CID 150994307) has the molecular formula C22H18F2N6O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine
PubChem CID150994307
Molecular FormulaC22H18F2N6O3
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine
SMILESO=[N+]([O-])c1c(F)cccc1Oc1ccc(-c2nn(C3CCCNC3)c3ncncc23)c(F)c1
InChIInChI=1S/C22H18F2N6O3/c23-17-4-1-5-19(21(17)30(31)32)33-14-6-7-15(18(24)9-14)20-16-11-26-12-27-22(16)29(28-20)13-3-2-8-25-10-13/h1,4-7,9,11-13,25H,2-3,8,10H2
InChIKeyLSTMYMRGXQEWQG-UHFFFAOYSA-N
XLogP4.40
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 141410014
3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71015156
1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 138539012
3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130426911
(Z)-2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 71471623
(Z)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 71471835
(E)-2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 90002503
tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 118494245
3-(3-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[5,4-b]pyridine
CID 171543964
3-(3-methoxyphenyl)-1-piperidin-3-ylpyrazolo[5,4-b]pyridine
CID 171543725
2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile
CID 140635798
tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714526

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine (CID 150994307) is 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine is O=[N+]([O-])c1c(F)cccc1Oc1ccc(-c2nn(C3CCCNC3)c3ncncc23)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine?
The InChIKey is LSTMYMRGXQEWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O3/c23-17-4-1-5-19(21(17)30(31)32)33-14-6-7-15(18(24)9-14)20-16-11-26-12-27-22(16)29(28-20)13-3-2-8-25-10-13/h1,4-7,9,11-13,25H,2-3,8,10H2.
What are the key properties of 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine?
3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine has a molecular weight of 452.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150994307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).