2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C32H33FN8O2 — CID 158947171

About 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 158947171) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 158947171
• Molecular Formula: C32H33FN8O2
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.27
• IUPAC Name: 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1nc(Cc2cnn(CCN3CCCC3)c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
• InChI: InChI=1S/C32H33FN8O2/c33-26-16-23(21-6-7-21)15-22-8-11-41(31(43)29(22)26)27-5-3-4-24(25(27)19-42)30-36-28(37-32(34)38-30)14-20-17-35-40(18-20)13-12-39-9-1-2-10-39/h3-5,8,11,15-18,21,42H,1-2,6-7,9-10,12-14,19H2,(H2,34,36,37,38)
• InChIKey: JKYTWPATULOXQX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The IUPAC name of 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 158947171) is 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The canonical SMILES for 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1nc(Cc2cnn(CCN3CCCC3)c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1.

What is the InChIKey of 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is JKYTWPATULOXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c33-26-16-23(21-6-7-21)15-22-8-11-41(31(43)29(22)26)27-5-3-4-24(25(27)19-42)30-36-28(37-32(34)38-30)14-20-17-35-40(18-20)13-12-39-9-1-2-10-39/h3-5,8,11,15-18,21,42H,1-2,6-7,9-10,12-14,19H2,(H2,34,36,37,38).

What are the key properties of 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 580.67 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 158947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).