N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine

C26H25FN4O — CID 21476448

IUPACN-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine
SMILESCOc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3ccc(F)cc3C)nc12
InChIInChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30)
InChIKeyMPEPVADGJPDEQT-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.95
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine

N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine (PubChem CID 21476448) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine
PubChem CID21476448
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC NameN-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine
SMILESCOc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3ccc(F)cc3C)nc12
InChIInChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30)
InChIKeyMPEPVADGJPDEQT-UHFFFAOYSA-N
XLogP5.95
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine (CID 21476448) is N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine is COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3ccc(F)cc3C)nc12.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine?
The InChIKey is MPEPVADGJPDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30).
What are the key properties of N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine?
N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine has a molecular weight of 428.51 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine is sourced from PubChem (CID 21476448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).