3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one

C28H23FN6O — CID 126756134

IUPAC3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCc1cc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C28H23FN6O/c1-17-7-2-5-12-23(17)35-21(14-18-8-3-4-11-22(18)28(35)36)15-32-27-24(26(31)33-16-34-27)25(30)19-9-6-10-20(29)13-19/h2-14,16,30H,15H2,1H3,(H3,31,32,33,34)/b30-25+
InChIKeyYIMFAFWLPIVLFE-QCWLDUFUSA-N
MW478.53 g/mol
LogP4.84
Rot. Bonds6

About 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one

3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 126756134) has the molecular formula C28H23FN6O and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID126756134
Molecular FormulaC28H23FN6O
Molecular Weight478.53 g/mol
Exact Mass478.19
IUPAC Name3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCc1cc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C28H23FN6O/c1-17-7-2-5-12-23(17)35-21(14-18-8-3-4-11-22(18)28(35)36)15-32-27-24(26(31)33-16-34-27)25(30)19-9-6-10-20(29)13-19/h2-14,16,30H,15H2,1H3,(H3,31,32,33,34)/b30-25+
InChIKeyYIMFAFWLPIVLFE-QCWLDUFUSA-N
XLogP4.84
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.84
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-(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-(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-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
CID 144620422
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-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
CID 126756156
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 146419103
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
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-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 144752556
5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 138659316
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one (CID 126756134) is 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one is [H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCc1cc2ccccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is YIMFAFWLPIVLFE-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H23FN6O/c1-17-7-2-5-12-23(17)35-21(14-18-8-3-4-11-22(18)28(35)36)15-32-27-24(26(31)33-16-34-27)25(30)19-9-6-10-20(29)13-19/h2-14,16,30H,15H2,1H3,(H3,31,32,33,34)/b30-25+.
What are the key properties of 3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 478.53 g/mol, XLogP of 4.84, 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-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 126756134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).