3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C27H27FN8O2 — CID 138659690

About 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 138659690) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• PubChem CID: 138659690
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• SMILES: [H]/N=C(\c1cnn(CCO)c1)C1C(N)=NC=NC1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1F
• InChI: InChI=1S/C27H27FN8O2/c1-16-5-4-6-17-11-19(36(27(38)22(16)17)21-8-3-2-7-20(21)28)13-31-26-23(25(30)32-15-33-26)24(29)18-12-34-35(14-18)9-10-37/h2-8,11-12,14-15,23,26,29,31,37H,9-10,13H2,1H3,(H2,30,32,33)/b29-24+
• InChIKey: WJYVJKURBPXHDN-RMLRFSFXSA-N
• XLogP: 2.13
• TPSA: 146.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	2.13
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-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 138659690) is 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

What is the SMILES notation for 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is [H]/N=C(\c1cnn(CCO)c1)C1C(N)=NC=NC1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1F.

What is the InChIKey of 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The InChIKey is WJYVJKURBPXHDN-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-16-5-4-6-17-11-19(36(27(38)22(16)17)21-8-3-2-7-20(21)28)13-31-26-23(25(30)32-15-33-26)24(29)18-12-34-35(14-18)9-10-37/h2-8,11-12,14-15,23,26,29,31,37H,9-10,13H2,1H3,(H2,30,32,33)/b29-24+.

What are the key properties of 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 514.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-[1-(2-hydroxyethyl)pyrazole-4-carboximidoyl]-4,5-dihydropyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 138659690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).