3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H20F2N6O — CID 86714478

IUPAC3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(F)c3)cc1)nn2C[C@H]1CCCN1
InChIInChI=1S/C22H20F2N6O/c23-14-8-15(24)10-18(9-14)31-17-5-3-13(4-6-17)20-19-21(25)27-12-28-22(19)30(29-20)11-16-2-1-7-26-16/h3-6,8-10,12,16,26H,1-2,7,11H2,(H2,25,27,28)/t16-/m1/s1
InChIKeyYJLHPYAOPHBFPM-MRXNPFEDSA-N
MW422.44 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86714478) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86714478
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(F)c3)cc1)nn2C[C@H]1CCCN1
InChIInChI=1S/C22H20F2N6O/c23-14-8-15(24)10-18(9-14)31-17-5-3-13(4-6-17)20-19-21(25)27-12-28-22(19)30(29-20)11-16-2-1-7-26-16/h3-6,8-10,12,16,26H,1-2,7,11H2,(H2,25,27,28)/t16-/m1/s1
InChIKeyYJLHPYAOPHBFPM-MRXNPFEDSA-N
XLogP3.90
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 118119789
(E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 72714994
5-(4-phenoxyphenyl)-7-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 90001762
1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695247
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694334
2-[2-[[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71015778
1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
CID 122597707
(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71015862
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695449
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72694434
3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695153
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694337

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 86714478) is 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(F)c3)cc1)nn2C[C@H]1CCCN1.
What is the InChIKey of 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YJLHPYAOPHBFPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F2N6O/c23-14-8-15(24)10-18(9-14)31-17-5-3-13(4-6-17)20-19-21(25)27-12-28-22(19)30(29-20)11-16-2-1-7-26-16/h3-6,8-10,12,16,26H,1-2,7,11H2,(H2,25,27,28)/t16-/m1/s1.
What are the key properties of 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 422.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86714478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).