2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C27H20F2N6O2S — CID 71466500

IUPAC2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCc1nc(C)c(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C27H20F2N6O2S/c1-12-25(38-14(3)33-12)22-21-26(30)31-11-32-27(21)35(34-22)13(2)24-19(15-6-4-7-16(28)10-15)23(36)20-17(29)8-5-9-18(20)37-24/h4-11,13H,1-3H3,(H2,30,31,32)
InChIKeyUZEUMYGIPXFNOD-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.81
Rot. Bonds4

About 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71466500) has the molecular formula C27H20F2N6O2S and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID71466500
Molecular FormulaC27H20F2N6O2S
Molecular Weight530.56 g/mol
Exact Mass530.13
IUPAC Name2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCc1nc(C)c(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C27H20F2N6O2S/c1-12-25(38-14(3)33-12)22-21-26(30)31-11-32-27(21)35(34-22)13(2)24-19(15-6-4-7-16(28)10-15)23(36)20-17(29)8-5-9-18(20)37-24/h4-11,13H,1-3H3,(H2,30,31,32)
InChIKeyUZEUMYGIPXFNOD-UHFFFAOYSA-N
XLogP5.81
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71466500) is 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is Cc1nc(C)c(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.
What is the InChIKey of 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is UZEUMYGIPXFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2S/c1-12-25(38-14(3)33-12)22-21-26(30)31-11-32-27(21)35(34-22)13(2)24-19(15-6-4-7-16(28)10-15)23(36)20-17(29)8-5-9-18(20)37-24/h4-11,13H,1-3H3,(H2,30,31,32).
What are the key properties of 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 530.56 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71466500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).