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

C31H25F2N5O3 — CID 71466430

IUPAC2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCOc1c(C)cc(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1C
InChIInChI=1S/C31H25F2N5O3/c1-15-11-19(12-16(2)28(15)40-4)26-25-30(34)35-14-36-31(25)38(37-26)17(3)29-23(18-7-5-8-20(32)13-18)27(39)24-21(33)9-6-10-22(24)41-29/h5-14,17H,1-4H3,(H2,34,35,36)
InChIKeyZJOBSXLBIPIACI-UHFFFAOYSA-N
MW553.57 g/mol
LogP6.36
Rot. Bonds5

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

2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71466430) has the molecular formula C31H25F2N5O3 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID71466430
Molecular FormulaC31H25F2N5O3
Molecular Weight553.57 g/mol
Exact Mass553.19
IUPAC Name2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCOc1c(C)cc(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1C
InChIInChI=1S/C31H25F2N5O3/c1-15-11-19(12-16(2)28(15)40-4)26-25-30(34)35-14-36-31(25)38(37-26)17(3)29-23(18-7-5-8-20(32)13-18)27(39)24-21(33)9-6-10-22(24)41-29/h5-14,17H,1-4H3,(H2,34,35,36)
InChIKeyZJOBSXLBIPIACI-UHFFFAOYSA-N
XLogP6.36
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466503
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-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 89154218
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-(3H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 140863997
2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465906
4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid
CID 123674248
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-(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
4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine
CID 135365140
2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 89154390

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)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-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71466430) is 2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)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-(4-methoxy-3,5-dimethylphenyl)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-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is COc1c(C)cc(-c2nn(C(C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1C.
What is the InChIKey of 2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is ZJOBSXLBIPIACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O3/c1-15-11-19(12-16(2)28(15)40-4)26-25-30(34)35-14-36-31(25)38(37-26)17(3)29-23(18-7-5-8-20(32)13-18)27(39)24-21(33)9-6-10-22(24)41-29/h5-14,17H,1-4H3,(H2,34,35,36).
What are the key properties of 2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 553.57 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71466430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).