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

C31H24F3N5O3 — CID 123619148

IUPAC2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
SMILESCC(C)Oc1ccc(-c2nn(CCc3oc4cccc(F)c4c(=O)c3-c3ccc(F)cc3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C31H24F3N5O3/c1-16(2)41-22-11-8-18(14-21(22)34)28-27-30(35)36-15-37-31(27)39(38-28)13-12-24-25(17-6-9-19(32)10-7-17)29(40)26-20(33)4-3-5-23(26)42-24/h3-11,14-16H,12-13H2,1-2H3,(H2,35,36,37)
InChIKeyIHKYGLGPFROARB-UHFFFAOYSA-N
MW571.56 g/mol
LogP6.30
Rot. Bonds7

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

2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one (PubChem CID 123619148) has the molecular formula C31H24F3N5O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
PubChem CID123619148
Molecular FormulaC31H24F3N5O3
Molecular Weight571.56 g/mol
Exact Mass571.18
IUPAC Name2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
SMILESCC(C)Oc1ccc(-c2nn(CCc3oc4cccc(F)c4c(=O)c3-c3ccc(F)cc3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C31H24F3N5O3/c1-16(2)41-22-11-8-18(14-21(22)34)28-27-30(35)36-15-37-31(27)39(38-28)13-12-24-25(17-6-9-19(32)10-7-17)29(40)26-20(33)4-3-5-23(26)42-24/h3-11,14-16H,12-13H2,1-2H3,(H2,35,36,37)
InChIKeyIHKYGLGPFROARB-UHFFFAOYSA-N
XLogP6.30
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one with MolForge

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Related Compounds

2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 118572709
2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid
CID 118572708
2-[1-[4-amino-3-[4-(difluoromethoxy)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465752
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 72706820
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 74223036
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one;4-methylbenzenesulfonic acid
CID 89154269
2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466188
2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
CID 123816647
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146421355
2-[1-[4-amino-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465833
2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 136593379

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one (CID 123619148) is 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one is CC(C)Oc1ccc(-c2nn(CCc3oc4cccc(F)c4c(=O)c3-c3ccc(F)cc3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
The InChIKey is IHKYGLGPFROARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O3/c1-16(2)41-22-11-8-18(14-21(22)34)28-27-30(35)36-15-37-31(27)39(38-28)13-12-24-25(17-6-9-19(32)10-7-17)29(40)26-20(33)4-3-5-23(26)42-24/h3-11,14-16H,12-13H2,1-2H3,(H2,35,36,37).
What are the key properties of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one has a molecular weight of 571.56 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one is sourced from PubChem (CID 123619148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).