2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C31H25FN6O3 — CID 139529652

About 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529652) has the molecular formula C31H25FN6O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 139529652
• Molecular Formula: C31H25FN6O3
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: COc1ccc(-c2[nH]nc3nc(N)nc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)c23)cc1
• InChI: InChI=1S/C31H25FN6O3/c1-41-20-9-7-17(8-10-20)27-26-28(34-31(33)35-29(26)37-36-27)21-3-2-4-24(22(21)15-39)38-12-11-18-13-19(16-5-6-16)14-23(32)25(18)30(38)40/h2-4,7-14,16,39H,5-6,15H2,1H3,(H3,33,34,35,36,37)
• InChIKey: HLZRDLPOJKGJHI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The IUPAC name of 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529652) is 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The canonical SMILES for 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is COc1ccc(-c2[nH]nc3nc(N)nc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)c23)cc1.

What is the InChIKey of 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is HLZRDLPOJKGJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O3/c1-41-20-9-7-17(8-10-20)27-26-28(34-31(33)35-29(26)37-36-27)21-3-2-4-24(22(21)15-39)38-12-11-18-13-19(16-5-6-16)14-23(32)25(18)30(38)40/h2-4,7-14,16,39H,5-6,15H2,1H3,(H3,33,34,35,36,37).

What are the key properties of 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 548.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).