3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one

C32H32FN5O3 — CID 159194752

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one (PubChem CID 159194752) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one
• PubChem CID: 159194752
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CC(C)(C)CC(C)(C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C32H32FN5O3/c1-17(38-29-25(28(34)35-16-36-29)26(37-38)18-10-20(33)12-21(39)11-18)27-24(19-13-31(2,3)15-32(4,5)14-19)22-8-6-7-9-23(22)30(40)41-27/h6-13,16-17,39H,14-15H2,1-5H3,(H2,34,35,36)
• InChIKey: KONFRJOHSVUGGT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one?

The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one (CID 159194752) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one.

What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one?

The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CC(C)(C)CC(C)(C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one?

The InChIKey is KONFRJOHSVUGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-17(38-29-25(28(34)35-16-36-29)26(37-38)18-10-20(33)12-21(39)11-18)27-24(19-13-31(2,3)15-32(4,5)14-19)22-8-6-7-9-23(22)30(40)41-27/h6-13,16-17,39H,14-15H2,1-5H3,(H2,34,35,36).

What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one?

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one has a molecular weight of 553.64 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one is sourced from PubChem (CID 159194752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).