3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one

C34H35N7O3 — CID 126756156

About 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one

3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one (PubChem CID 126756156) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
• PubChem CID: 126756156
• Molecular Formula: C34H35N7O3
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.28
• IUPAC Name: 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
• SMILES: [H]/N=C(\c1ccccc1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C34H35N7O3/c1-23-8-7-11-25-20-26(21-37-33-30(32(36)38-22-39-33)31(35)24-9-3-2-4-10-24)41(34(42)29(23)25)27-12-5-6-13-28(27)44-19-16-40-14-17-43-18-15-40/h2-13,20,22,35H,14-19,21H2,1H3,(H3,36,37,38,39)/b35-31+
• InChIKey: CWSUGLMMQQWGBT-JSLDZMDGSA-N
• XLogP: 4.41
• TPSA: 131.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one (CID 126756156) is 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one.

What is the SMILES notation for 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one?

The canonical SMILES for 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one is [H]/N=C(\c1ccccc1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1OCCN1CCOCC1.

What is the InChIKey of 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one?

The InChIKey is CWSUGLMMQQWGBT-JSLDZMDGSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-23-8-7-11-25-20-26(21-37-33-30(32(36)38-22-39-33)31(35)24-9-3-2-4-10-24)41(34(42)29(23)25)27-12-5-6-13-28(27)44-19-16-40-14-17-43-18-15-40/h2-13,20,22,35H,14-19,21H2,1H3,(H3,36,37,38,39)/b35-31+.

What are the key properties of 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one?

3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one has a molecular weight of 589.70 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 126756156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).