2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

C31H24FN7O2 — CID 53235090

IUPAC2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCc1nn(C)c2cc(-c3nn(C(C)c4oc5ccccc5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)ccc12
InChIInChI=1S/C31H24FN7O2/c1-16-21-12-11-19(14-23(21)38(3)36-16)27-26-30(33)34-15-35-31(26)39(37-27)17(2)29-25(18-7-6-8-20(32)13-18)28(40)22-9-4-5-10-24(22)41-29/h4-15,17H,1-3H3,(H2,33,34,35)
InChIKeyKMGFVPJVXGLYKF-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.79
Rot. Bonds4

About 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 53235090) has the molecular formula C31H24FN7O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID53235090
Molecular FormulaC31H24FN7O2
Molecular Weight545.58 g/mol
Exact Mass545.20
IUPAC Name2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCc1nn(C)c2cc(-c3nn(C(C)c4oc5ccccc5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)ccc12
InChIInChI=1S/C31H24FN7O2/c1-16-21-12-11-19(14-23(21)38(3)36-16)27-26-30(33)34-15-35-31(26)39(37-27)17(2)29-25(18-7-6-8-20(32)13-18)28(40)22-9-4-5-10-24(22)41-29/h4-15,17H,1-3H3,(H2,33,34,35)
InChIKeyKMGFVPJVXGLYKF-UHFFFAOYSA-N
XLogP5.79
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.79
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-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 53235090) is 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is Cc1nn(C)c2cc(-c3nn(C(C)c4oc5ccccc5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)ccc12.
What is the InChIKey of 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is KMGFVPJVXGLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN7O2/c1-16-21-12-11-19(14-23(21)38(3)36-16)27-26-30(33)34-15-35-31(26)39(37-27)17(2)29-25(18-7-6-8-20(32)13-18)28(40)22-9-4-5-10-24(22)41-29/h4-15,17H,1-3H3,(H2,33,34,35).
What are the key properties of 2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 545.58 g/mol, XLogP of 5.79, 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-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 53235090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).