6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

C25H19ClFN5 — CID 146622558

IUPAC6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(F)c(Cl)c5)nccc34)ccc2n1
InChIInChI=1S/C25H19ClFN5/c1-14-3-6-19-18(9-10-29-24(19)31-17-5-7-21(27)20(26)12-17)23(14)15-4-8-22-16(11-15)13-30-25(28-2)32-22/h3-13H,1-2H3,(H,29,31)(H,28,30,32)
InChIKeyZAOODGCUSCWZFX-UHFFFAOYSA-N
MW443.91 g/mol
LogP6.73
Rot. Bonds4

About 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (PubChem CID 146622558) has the molecular formula C25H19ClFN5 and a molecular weight of 443.91 g/mol. Its IUPAC name is 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
PubChem CID146622558
Molecular FormulaC25H19ClFN5
Molecular Weight443.91 g/mol
Exact Mass443.13
IUPAC Name6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(F)c(Cl)c5)nccc34)ccc2n1
InChIInChI=1S/C25H19ClFN5/c1-14-3-6-19-18(9-10-29-24(19)31-17-5-7-21(27)20(26)12-17)23(14)15-4-8-22-16(11-15)13-30-25(28-2)32-22/h3-13H,1-2H3,(H,29,31)(H,28,30,32)
InChIKeyZAOODGCUSCWZFX-UHFFFAOYSA-N
XLogP6.73
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-6-[[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]amino]-1H-indol-2-one
CID 24863843
6-bromo-N-(3-chloro-4-fluorophenyl)quinazolin-2-amine;hydrochloride
CID 142637448
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
CID 24863755
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
N-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-amine
CID 63208281
N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine
CID 169148284
N-(3-chloro-4-fluorophenyl)-7-(1H-imidazol-2-yl)quinazolin-4-amine
CID 69017255
4-(3-chloro-4-methylphenyl)-5-fluoro-N-methylpyrimidin-2-amine
CID 113324753
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
N-[6-[3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833144

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (CID 146622558) is 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(F)c(Cl)c5)nccc34)ccc2n1.
What is the InChIKey of 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The InChIKey is ZAOODGCUSCWZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5/c1-14-3-6-19-18(9-10-29-24(19)31-17-5-7-21(27)20(26)12-17)23(14)15-4-8-22-16(11-15)13-30-25(28-2)32-22/h3-13H,1-2H3,(H,29,31)(H,28,30,32).
What are the key properties of 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine has a molecular weight of 443.91 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 146622558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).