4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide

C26H26IN5O — CID 138659211

IUPAC4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(C)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C(C)C
InChIInChI=1S/C26H26IN5O/c1-15(2)20-10-5-6-11-21(20)32-19(12-18-9-7-8-16(3)22(18)26(32)33)13-29-25-23(24(27)28)17(4)30-14-31-25/h5-12,14-15,28H,13H2,1-4H3,(H,29,30,31)/b28-24-
InChIKeyKZPWRGSGAFCRIQ-COOPMVRXSA-N
MW551.43 g/mol
LogP5.89
Rot. Bonds6

About 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide

4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide (PubChem CID 138659211) has the molecular formula C26H26IN5O and a molecular weight of 551.43 g/mol. Its IUPAC name is 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide.

Molecular Properties

Compound Name4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
PubChem CID138659211
Molecular FormulaC26H26IN5O
Molecular Weight551.43 g/mol
Exact Mass551.12
IUPAC Name4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(C)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C(C)C
InChIInChI=1S/C26H26IN5O/c1-15(2)20-10-5-6-11-21(20)32-19(12-18-9-7-8-16(3)22(18)26(32)33)13-29-25-23(24(27)28)17(4)30-14-31-25/h5-12,14-15,28H,13H2,1-4H3,(H,29,30,31)/b28-24-
InChIKeyKZPWRGSGAFCRIQ-COOPMVRXSA-N
XLogP5.89
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455
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-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-(benzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
CID 126756156
4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
CID 138600587
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
CID 144620422
3-[[4-amino-3-(2,3-dihydro-1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
CID 137128119

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
The IUPAC name of 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide (CID 138659211) is 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide.
What is the SMILES notation for 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
The canonical SMILES for 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide is [H]/N=C(\I)c1c(C)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C(C)C.
What is the InChIKey of 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
The InChIKey is KZPWRGSGAFCRIQ-COOPMVRXSA-N. The full InChI is InChI=1S/C26H26IN5O/c1-15(2)20-10-5-6-11-21(20)32-19(12-18-9-7-8-16(3)22(18)26(32)33)13-29-25-23(24(27)28)17(4)30-14-31-25/h5-12,14-15,28H,13H2,1-4H3,(H,29,30,31)/b28-24-.
What are the key properties of 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide?
4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide has a molecular weight of 551.43 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide is sourced from PubChem (CID 138659211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).