3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one

C28H28N8O — CID 138659626

About 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one

3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (PubChem CID 138659626) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• PubChem CID: 138659626
• Molecular Formula: C28H28N8O
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
• SMILES: [H]/N=C(\c1cn[nH]c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C28H28N8O/c1-16(2)21-9-4-5-10-22(21)36-20(11-18-8-6-7-17(3)23(18)28(36)37)14-31-27-24(26(30)32-15-33-27)25(29)19-12-34-35-13-19/h4-13,15-16,29H,14H2,1-3H3,(H,34,35)(H3,30,31,32,33)/b29-25+
• InChIKey: NKLTWXQHNYCALF-XLVZBRSZSA-N
• XLogP: 4.55
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (CID 138659626) is 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is [H]/N=C(\c1cn[nH]c1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C(C)C.

What is the InChIKey of 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

The InChIKey is NKLTWXQHNYCALF-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H28N8O/c1-16(2)21-9-4-5-10-22(21)36-20(11-18-8-6-7-17(3)23(18)28(36)37)14-31-27-24(26(30)32-15-33-27)25(29)19-12-34-35-13-19/h4-13,15-16,29H,14H2,1-3H3,(H,34,35)(H3,30,31,32,33)/b29-25+.

What are the key properties of 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?

3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one has a molecular weight of 492.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is sourced from PubChem (CID 138659626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).