3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane

C25H27FN6O — CID 144620402

IUPAC3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\CF)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21FN6O.C2H6/c1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-27-22-20(18(25)11-24)21(26)28-13-29-22;1-2/h2-10,13,25H,11-12H2,1H3,(H3,26,27,28,29);1-2H3/b25-18+;
InChIKeyDBXJIUGQNWVCBP-LHSXHHQOSA-N
MW446.53 g/mol
LogP4.65
Rot. Bonds6

About 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane

3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane (PubChem CID 144620402) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
PubChem CID144620402
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\CF)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21FN6O.C2H6/c1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-27-22-20(18(25)11-24)21(26)28-13-29-22;1-2/h2-10,13,25H,11-12H2,1H3,(H3,26,27,28,29);1-2H3/b25-18+;
InChIKeyDBXJIUGQNWVCBP-LHSXHHQOSA-N
XLogP4.65
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483679
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 144752556
3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
CID 144620422
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
3-[[[6-amino-5-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
CID 126756156
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
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
CID 138659211
3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 144620354
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
CID 144752622

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane?
The IUPAC name of 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane (CID 144620402) is 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane.
What is the SMILES notation for 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane?
The canonical SMILES for 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane is CC.[H]/N=C(\CF)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane?
The InChIKey is DBXJIUGQNWVCBP-LHSXHHQOSA-N. The full InChI is InChI=1S/C23H21FN6O.C2H6/c1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-27-22-20(18(25)11-24)21(26)28-13-29-22;1-2/h2-10,13,25H,11-12H2,1H3,(H3,26,27,28,29);1-2H3/b25-18+;.
What are the key properties of 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane?
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane has a molecular weight of 446.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane is sourced from PubChem (CID 144620402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).