[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate

C24H20FN5O2 — CID 118025732

IUPAC[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(F)cc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)c1
InChIInChI=1S/C24H20FN5O2/c1-2-20(31)32-19-11-16(9-17(25)12-19)22-21-23(26)27-13-28-24(21)30(29-22)18-8-7-14-5-3-4-6-15(14)10-18/h2-6,9,11-13,18H,1,7-8,10H2,(H2,26,27,28)
InChIKeyWSNODQFBVTTYCT-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.04
Rot. Bonds4

About [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate

[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate (PubChem CID 118025732) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate
PubChem CID118025732
Molecular FormulaC24H20FN5O2
Molecular Weight429.46 g/mol
Exact Mass429.16
IUPAC Name[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(F)cc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)c1
InChIInChI=1S/C24H20FN5O2/c1-2-20(31)32-19-11-16(9-17(25)12-19)22-21-23(26)27-13-28-24(21)30(29-22)18-8-7-14-5-3-4-6-15(14)10-18/h2-6,9,11-13,18H,1,7-8,10H2,(H2,26,27,28)
InChIKeyWSNODQFBVTTYCT-UHFFFAOYSA-N
XLogP4.04
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025680
3-amino-5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 118025994
1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
CID 118025979
3-(5-fluoro-6-methoxy-3-pyridinyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118025577
5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
CID 118026255
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 118025676
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 118025928
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157493398
3-[4-amino-1-(5-fluoro-2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025658
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol
CID 118034601
1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 118026052
2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-6-fluoro-1H-indol-5-ol
CID 136951164

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate?
The IUPAC name of [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate (CID 118025732) is [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate.
What is the SMILES notation for [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate?
The canonical SMILES for [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate is C=CC(=O)Oc1cc(F)cc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)c1.
What is the InChIKey of [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate?
The InChIKey is WSNODQFBVTTYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2/c1-2-20(31)32-19-11-16(9-17(25)12-19)22-21-23(26)27-13-28-24(21)30(29-22)18-8-7-14-5-3-4-6-15(14)10-18/h2-6,9,11-13,18H,1,7-8,10H2,(H2,26,27,28).
What are the key properties of [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate?
[3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate has a molecular weight of 429.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl] prop-2-enoate is sourced from PubChem (CID 118025732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).