3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H17FN6O — CID 141387622

IUPAC3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1F)nn2Cc1ccc[nH]1
InChIInChI=1S/C22H17FN6O/c23-18-11-16(30-15-6-2-1-3-7-15)8-9-17(18)20-19-21(24)26-13-27-22(19)29(28-20)12-14-5-4-10-25-14/h1-11,13,25H,12H2,(H2,24,26,27)
InChIKeyKHSBHPQYMFOHCN-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.38
Rot. Bonds5

About 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 141387622) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID141387622
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1F)nn2Cc1ccc[nH]1
InChIInChI=1S/C22H17FN6O/c23-18-11-16(30-15-6-2-1-3-7-15)8-9-17(18)20-19-21(24)26-13-27-22(19)29(28-20)12-14-5-4-10-25-14/h1-11,13,25H,12H2,(H2,24,26,27)
InChIKeyKHSBHPQYMFOHCN-UHFFFAOYSA-N
XLogP4.38
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluoro-4-phenoxyphenyl)-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 141348836
1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90002567
(Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide
CID 90002840
N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide
CID 123700153
N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide
CID 140681184
3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71015721
2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile
CID 140635853
1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 121475589
(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 72714799
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 89189372
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 72714896
(Z)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 90002145

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 141387622) is 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1F)nn2Cc1ccc[nH]1.
What is the InChIKey of 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KHSBHPQYMFOHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c23-18-11-16(30-15-6-2-1-3-7-15)8-9-17(18)20-19-21(24)26-13-27-22(19)29(28-20)12-14-5-4-10-25-14/h1-11,13,25H,12H2,(H2,24,26,27).
What are the key properties of 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 400.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 141387622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).