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

C26H25FN4O — CID 21476464

IUPAC4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
SMILESCCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)nc2c(OC)cccc12
InChIInChI=1S/C26H25FN4O/c1-3-22-20-8-5-4-7-17(20)15-16-31(22)25-21-9-6-10-23(32-2)24(21)29-26(30-25)28-19-13-11-18(27)12-14-19/h4-14,22H,3,15-16H2,1-2H3,(H,28,29,30)
InChIKeyBWLWYDIIQWWUAY-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.03
Rot. Bonds5

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

4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine (PubChem CID 21476464) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
PubChem CID21476464
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
SMILESCCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)nc2c(OC)cccc12
InChIInChI=1S/C26H25FN4O/c1-3-22-20-8-5-4-7-17(20)15-16-31(22)25-21-9-6-10-23(32-2)24(21)29-26(30-25)28-19-13-11-18(27)12-14-19/h4-14,22H,3,15-16H2,1-2H3,(H,28,29,30)
InChIKeyBWLWYDIIQWWUAY-UHFFFAOYSA-N
XLogP6.03
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.03
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-fluorophenyl)-8-methoxyquinazolin-2-amine?
The IUPAC name of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine (CID 21476464) is 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
The canonical SMILES for 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine is CCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)nc2c(OC)cccc12.
What is the InChIKey of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
The InChIKey is BWLWYDIIQWWUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-3-22-20-8-5-4-7-17(20)15-16-31(22)25-21-9-6-10-23(32-2)24(21)29-26(30-25)28-19-13-11-18(27)12-14-19/h4-14,22H,3,15-16H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
4-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine has a molecular weight of 428.51 g/mol, XLogP of 6.03, 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-fluorophenyl)-8-methoxyquinazolin-2-amine is sourced from PubChem (CID 21476464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).