7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine

C26H26FN5O — CID 163290803

IUPAC7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)cc(-c4c(C)cccc4F)cc3n1)CN(C)CC2
InChIInChI=1S/C26H26FN5O/c1-15-5-4-6-20(27)25(15)17-9-21(28)19-13-29-26(30-22(19)10-17)31-23-11-18-14-32(2)8-7-16(18)12-24(23)33-3/h4-6,9-13H,7-8,14,28H2,1-3H3,(H,29,30,31)
InChIKeyURWADTDJSJQDDH-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.07
Rot. Bonds4

About 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine

7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (PubChem CID 163290803) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
PubChem CID163290803
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)cc(-c4c(C)cccc4F)cc3n1)CN(C)CC2
InChIInChI=1S/C26H26FN5O/c1-15-5-4-6-20(27)25(15)17-9-21(28)19-13-29-26(30-22(19)10-17)31-23-11-18-14-32(2)8-7-16(18)12-24(23)33-3/h4-6,9-13H,7-8,14,28H2,1-3H3,(H,29,30,31)
InChIKeyURWADTDJSJQDDH-UHFFFAOYSA-N
XLogP5.07
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (CID 163290803) is 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)cc(-c4c(C)cccc4F)cc3n1)CN(C)CC2.
What is the InChIKey of 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The InChIKey is URWADTDJSJQDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-15-5-4-6-20(27)25(15)17-9-21(28)19-13-29-26(30-22(19)10-17)31-23-11-18-14-32(2)8-7-16(18)12-24(23)33-3/h4-6,9-13H,7-8,14,28H2,1-3H3,(H,29,30,31).
What are the key properties of 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine has a molecular weight of 443.53 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 163290803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).