3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one

C26H24N8O2 — CID 144620354

About 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one

3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one (PubChem CID 144620354) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
• PubChem CID: 144620354
• Molecular Formula: C26H24N8O2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.20
• IUPAC Name: 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
• SMILES: [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C1CC1
• InChI: InChI=1S/C26H24N8O2/c1-13-3-2-4-14-9-17(34(16-6-7-16)25(35)20(13)14)11-30-24-21(23(28)31-12-32-24)22(27)15-5-8-19-18(10-15)33-26(29)36-19/h2-5,8-10,12,16,27H,6-7,11H2,1H3,(H2,29,33)(H3,28,30,31,32)/b27-22+
• InChIKey: FGOBWJBSUAEEKZ-HPNDGRJYSA-N
• XLogP: 3.77
• TPSA: 161.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	3.77
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-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one (CID 144620354) is 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one.

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

The canonical SMILES for 3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one is [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C1CC1.

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

The InChIKey is FGOBWJBSUAEEKZ-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H24N8O2/c1-13-3-2-4-14-9-17(34(16-6-7-16)25(35)20(13)14)11-30-24-21(23(28)31-12-32-24)22(27)15-5-8-19-18(10-15)33-26(29)36-19/h2-5,8-10,12,16,27H,6-7,11H2,1H3,(H2,29,33)(H3,28,30,31,32)/b27-22+.

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

3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one has a molecular weight of 480.53 g/mol, XLogP of 3.77, 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-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 144620354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).