3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one

C22H18F2N6O — CID 126756112

IUPAC3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H18F2N6O/c1-12(25)18-20(26)28-11-29-21(18)27-10-14-9-13-5-4-7-16(24)19(13)22(31)30(14)17-8-3-2-6-15(17)23/h2-9,11,25H,10H2,1H3,(H3,26,27,28,29)/b25-12+
InChIKeyIBRJNRVPMRTAOE-BRJLIKDPSA-N
MW420.42 g/mol
LogP3.64
Rot. Bonds5

About 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one (PubChem CID 126756112) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
PubChem CID126756112
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H18F2N6O/c1-12(25)18-20(26)28-11-29-21(18)27-10-14-9-13-5-4-7-16(24)19(13)22(31)30(14)17-8-3-2-6-15(17)23/h2-9,11,25H,10H2,1H3,(H3,26,27,28,29)/b25-12+
InChIKeyIBRJNRVPMRTAOE-BRJLIKDPSA-N
XLogP3.64
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one?
The IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one (CID 126756112) is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one is [H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(F)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one?
The InChIKey is IBRJNRVPMRTAOE-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-12(25)18-20(26)28-11-29-21(18)27-10-14-9-13-5-4-7-16(24)19(13)22(31)30(14)17-8-3-2-6-15(17)23/h2-9,11,25H,10H2,1H3,(H3,26,27,28,29)/b25-12+.
What are the key properties of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one?
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one has a molecular weight of 420.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 126756112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).