3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine

C25H24FN5O — CID 130426911

IUPAC3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
SMILESC=CCN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3cncnc32)C1
InChIInChI=1S/C25H24FN5O/c1-2-12-30-13-6-7-18(16-30)31-25-22(15-27-17-28-25)24(29-31)21-11-10-20(14-23(21)26)32-19-8-4-3-5-9-19/h2-5,8-11,14-15,17-18H,1,6-7,12-13,16H2/t18-/m1/s1
InChIKeyLDICDIPWJFGDFP-GOSISDBHSA-N
MW429.50 g/mol
LogP5.25
Rot. Bonds6

About 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine

3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine (PubChem CID 130426911) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
PubChem CID130426911
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
SMILESC=CCN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3cncnc32)C1
InChIInChI=1S/C25H24FN5O/c1-2-12-30-13-6-7-18(16-30)31-25-22(15-27-17-28-25)24(29-31)21-11-10-20(14-23(21)26)32-19-8-4-3-5-9-19/h2-5,8-11,14-15,17-18H,1,6-7,12-13,16H2/t18-/m1/s1
InChIKeyLDICDIPWJFGDFP-GOSISDBHSA-N
XLogP5.25
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130427009
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
5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
CID 130409122
1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 130426717
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142
1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409110
3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 141410014
3-[2-fluoro-4-(3-fluoro-2-nitrophenoxy)phenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidine
CID 150994307
2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
CID 90003675
3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
CID 141059419
2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile
CID 123914949
(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 71015299

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine (CID 130426911) is 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine is C=CCN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3cncnc32)C1.
What is the InChIKey of 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is LDICDIPWJFGDFP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-2-12-30-13-6-7-18(16-30)31-25-22(15-27-17-28-25)24(29-31)21-11-10-20(14-23(21)26)32-19-8-4-3-5-9-19/h2-5,8-11,14-15,17-18H,1,6-7,12-13,16H2/t18-/m1/s1.
What are the key properties of 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?
3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 429.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 130426911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).