N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide

C24H21FN6O2 — CID 118025615

IUPACN-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)CCCC2n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H21FN6O2/c1-2-20(33)29-16-6-7-18-13(9-16)4-3-5-19(18)31-24-21(23(26)27-12-28-24)22(30-31)14-8-15(25)11-17(32)10-14/h2,6-12,19,32H,1,3-5H2,(H,29,33)(H2,26,27,28)
InChIKeyGOPYIDCAWYKBFS-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.97
Rot. Bonds4

About N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide

N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide (PubChem CID 118025615) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide
PubChem CID118025615
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC NameN-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)CCCC2n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H21FN6O2/c1-2-20(33)29-16-6-7-18-13(9-16)4-3-5-19(18)31-24-21(23(26)27-12-28-24)22(30-31)14-8-15(25)11-17(32)10-14/h2,6-12,19,32H,1,3-5H2,(H,29,33)(H2,26,27,28)
InChIKeyGOPYIDCAWYKBFS-UHFFFAOYSA-N
XLogP3.97
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[4-amino-1-(5-fluoro-2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025658
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
CID 118025879
[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
N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687923
5-[4-amino-1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 118025701
N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 58441435
2-[4-amino-1-(7-cyclopropyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 136951204
N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide
CID 118063352
3-amino-5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 118025994
3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 70901537
1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one
CID 144832285

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide?
The IUPAC name of N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide (CID 118025615) is N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)CCCC2n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide?
The InChIKey is GOPYIDCAWYKBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-2-20(33)29-16-6-7-18-13(9-16)4-3-5-19(18)31-24-21(23(26)27-12-28-24)22(30-31)14-8-15(25)11-17(32)10-14/h2,6-12,19,32H,1,3-5H2,(H,29,33)(H2,26,27,28).
What are the key properties of N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide?
N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide has a molecular weight of 444.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 118025615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).