1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine

C24H18ClF2N5 — CID 175736816

IUPAC1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1N1CN=C(N)c2c(F)cccc21
InChIInChI=1S/C24H18ClF2N5/c1-13-8-9-15-14(10-11-29-24(15)31-18-6-2-4-16(25)21(18)27)22(13)32-12-30-23(28)20-17(26)5-3-7-19(20)32/h2-11H,12H2,1H3,(H2,28,30)(H,29,31)
InChIKeyGROVMQHQWZXQRV-UHFFFAOYSA-N
MW449.89 g/mol
LogP6.03
Rot. Bonds3

About 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine

1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine (PubChem CID 175736816) has the molecular formula C24H18ClF2N5 and a molecular weight of 449.89 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine.

Molecular Properties

Compound Name1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine
PubChem CID175736816
Molecular FormulaC24H18ClF2N5
Molecular Weight449.89 g/mol
Exact Mass449.12
IUPAC Name1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1N1CN=C(N)c2c(F)cccc21
InChIInChI=1S/C24H18ClF2N5/c1-13-8-9-15-14(10-11-29-24(15)31-18-6-2-4-16(25)21(18)27)22(13)32-12-30-23(28)20-17(26)5-3-7-19(20)32/h2-11H,12H2,1H3,(H2,28,30)(H,29,31)
InChIKeyGROVMQHQWZXQRV-UHFFFAOYSA-N
XLogP6.03
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
CID 175736834
N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine
CID 163272123
1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
CID 175736795
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 170551376
1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine
CID 151210535
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 169281132
6-N-(3-chloro-2-fluorophenyl)-3,5-difluoropyridine-2,6-diamine
CID 114073969
2-N-(2-fluoro-3-methylphenyl)-4-methylpyridine-2,3-diamine
CID 114254113
5-chloro-4-N-(3-chloro-2-fluorophenyl)pyrimidine-2,4-diamine
CID 80755029
3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile
CID 62684354
5-bromo-N-(3-chloro-2-fluorophenyl)-2-hydrazinylpyrimidin-4-amine
CID 80921178

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine?
The IUPAC name of 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine (CID 175736816) is 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine.
What is the SMILES notation for 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine?
The canonical SMILES for 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1N1CN=C(N)c2c(F)cccc21.
What is the InChIKey of 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine?
The InChIKey is GROVMQHQWZXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5/c1-13-8-9-15-14(10-11-29-24(15)31-18-6-2-4-16(25)21(18)27)22(13)32-12-30-23(28)20-17(26)5-3-7-19(20)32/h2-11H,12H2,1H3,(H2,28,30)(H,29,31).
What are the key properties of 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine?
1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine has a molecular weight of 449.89 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine is sourced from PubChem (CID 175736816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).