3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C30H26N8OS — CID 137483661

About 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 137483661) has the molecular formula C30H26N8OS and a molecular weight of 546.66 g/mol. Its IUPAC name is 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 137483661
• Molecular Formula: C30H26N8OS
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: [H]/N=C(\c1ccc2nc(N)sc2c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C
• InChI: InChI=1S/C30H26N8OS/c1-16-6-3-4-9-22(16)38-20(12-18-8-5-7-17(2)24(18)29(38)39)14-34-28-25(27(32)35-15-36-28)26(31)19-10-11-21-23(13-19)40-30(33)37-21/h3-13,15,31H,14H2,1-2H3,(H2,33,37)(H3,32,34,35,36)/b31-26+
• InChIKey: ZJMXHTCCNVTZPO-GKPLWNPISA-N
• XLogP: 5.20
• TPSA: 148.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
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-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 137483661) is 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is [H]/N=C(\c1ccc2nc(N)sc2c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C.

What is the InChIKey of 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is ZJMXHTCCNVTZPO-GKPLWNPISA-N. The full InChI is InChI=1S/C30H26N8OS/c1-16-6-3-4-9-22(16)38-20(12-18-8-5-7-17(2)24(18)29(38)39)14-34-28-25(27(32)35-15-36-28)26(31)19-10-11-21-23(13-19)40-30(33)37-21/h3-13,15,31H,14H2,1-2H3,(H2,33,37)(H3,32,34,35,36)/b31-26+.

What are the key properties of 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 546.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 137483661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).