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

C30H23F3N6O3 — CID 71465833

About 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

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 (PubChem CID 71465833) has the molecular formula C30H23F3N6O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71465833
• Molecular Formula: C30H23F3N6O3
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.18
• IUPAC Name: 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
• SMILES: CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(NCCO)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C30H23F3N6O3/c1-15(28-23(16-4-2-5-18(31)12-16)27(41)24-19(32)6-3-7-22(24)42-28)39-30-25(29(34)36-14-37-30)26(38-39)17-8-9-21(20(33)13-17)35-10-11-40/h2-9,12-15,35,40H,10-11H2,1H3,(H2,34,36,37)
• InChIKey: BOUKTXRFXNZRGO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 132.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(NCCO)c(F)c2)c2c(N)ncnc21.

What is the InChIKey of 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?

The InChIKey is BOUKTXRFXNZRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O3/c1-15(28-23(16-4-2-5-18(31)12-16)27(41)24-19(32)6-3-7-22(24)42-28)39-30-25(29(34)36-14-37-30)26(38-39)17-8-9-21(20(33)13-17)35-10-11-40/h2-9,12-15,35,40H,10-11H2,1H3,(H2,34,36,37).

What are the key properties of 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?

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 has a molecular weight of 572.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71465833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).