2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

C29H25FN8O2 — CID 161493745

About 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 161493745) has the molecular formula C29H25FN8O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
• PubChem CID: 161493745
• Molecular Formula: C29H25FN8O2
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
• SMILES: Nc1nc(Cc2cnn3cccnc23)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
• InChI: InChI=1S/C29H25FN8O2/c30-22-12-18(16-5-6-16)11-17-7-10-37(28(40)25(17)22)23-4-1-3-20(21(23)15-39)26-34-24(35-29(31)36-26)13-19-14-33-38-9-2-8-32-27(19)38/h1-4,8-9,11-12,14,16,39H,5-7,10,13,15H2,(H2,31,34,35,36)
• InChIKey: WFXXZXJZJSOCRH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 135.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (CID 161493745) is 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is Nc1nc(Cc2cnn3cccnc23)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1.

What is the InChIKey of 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?

The InChIKey is WFXXZXJZJSOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O2/c30-22-12-18(16-5-6-16)11-17-7-10-37(28(40)25(17)22)23-4-1-3-20(21(23)15-39)26-34-24(35-29(31)36-26)13-19-14-33-38-9-2-8-32-27(19)38/h1-4,8-9,11-12,14,16,39H,5-7,10,13,15H2,(H2,31,34,35,36).

What are the key properties of 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?

2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 161493745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).