4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine

C27H27FN4O — CID 21476481

IUPAC4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine
SMILESCCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2C)nc2c(OC)cccc12
InChIInChI=1S/C27H27FN4O/c1-4-23-20-9-6-5-8-18(20)14-15-32(23)26-21-10-7-11-24(33-3)25(21)30-27(31-26)29-22-13-12-19(28)16-17(22)2/h5-13,16,23H,4,14-15H2,1-3H3,(H,29,30,31)
InChIKeyMCJAAHQRGVZXEX-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.34
Rot. Bonds5

About 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine

4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine (PubChem CID 21476481) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine
PubChem CID21476481
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine
SMILESCCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2C)nc2c(OC)cccc12
InChIInChI=1S/C27H27FN4O/c1-4-23-20-9-6-5-8-18(20)14-15-32(23)26-21-10-7-11-24(33-3)25(21)30-27(31-26)29-22-13-12-19(28)16-17(22)2/h5-13,16,23H,4,14-15H2,1-3H3,(H,29,30,31)
InChIKeyMCJAAHQRGVZXEX-UHFFFAOYSA-N
XLogP6.34
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine?
The IUPAC name of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine (CID 21476481) is 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine?
The canonical SMILES for 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine is CCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2C)nc2c(OC)cccc12.
What is the InChIKey of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine?
The InChIKey is MCJAAHQRGVZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-4-23-20-9-6-5-8-18(20)14-15-32(23)26-21-10-7-11-24(33-3)25(21)30-27(31-26)29-22-13-12-19(28)16-17(22)2/h5-13,16,23H,4,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine?
4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine has a molecular weight of 442.54 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluoro-2-methylphenyl)-8-methoxyquinazolin-2-amine is sourced from PubChem (CID 21476481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).