3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C22H19F3N6O — CID 71015156

IUPAC3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(F)c3F)cc1F)nn2C1CCCNC1
InChIInChI=1S/C22H19F3N6O/c23-15-4-1-5-17(19(15)25)32-13-6-7-14(16(24)9-13)20-18-21(26)28-11-29-22(18)31(30-20)12-3-2-8-27-10-12/h1,4-7,9,11-12,27H,2-3,8,10H2,(H2,26,28,29)
InChIKeyCMQKOYVTIRUQDE-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.21
Rot. Bonds4

About 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71015156) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71015156
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(F)c3F)cc1F)nn2C1CCCNC1
InChIInChI=1S/C22H19F3N6O/c23-15-4-1-5-17(19(15)25)32-13-6-7-14(16(24)9-13)20-18-21(26)28-11-29-22(18)31(30-20)12-3-2-8-27-10-12/h1,4-7,9,11-12,27H,2-3,8,10H2,(H2,26,28,29)
InChIKeyCMQKOYVTIRUQDE-UHFFFAOYSA-N
XLogP4.21
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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 (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714526
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
3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine
CID 150994307
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253
1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 126660670
2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 71015923
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
CID 90001845
[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone
CID 121471931

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 71015156) is 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cccc(F)c3F)cc1F)nn2C1CCCNC1.
What is the InChIKey of 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CMQKOYVTIRUQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-15-4-1-5-17(19(15)25)32-13-6-7-14(16(24)9-13)20-18-21(26)28-11-29-22(18)31(30-20)12-3-2-8-27-10-12/h1,4-7,9,11-12,27H,2-3,8,10H2,(H2,26,28,29).
What are the key properties of 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 440.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71015156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).