N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine

C26H19F3N4O — CID 67339102

IUPACN-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Oc5cccc(C(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C26H19F3N4O/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)33-22)10-11-31-24(21)34-19-5-3-4-18(13-19)26(27,28)29/h3-14H,1-2H3,(H,30,32,33)
InChIKeyFYFSUKQDVDPDRJ-UHFFFAOYSA-N
MW460.46 g/mol
LogP7.01
Rot. Bonds4

About N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine

N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine (PubChem CID 67339102) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine
PubChem CID67339102
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC NameN-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Oc5cccc(C(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C26H19F3N4O/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)33-22)10-11-31-24(21)34-19-5-3-4-18(13-19)26(27,28)29/h3-14H,1-2H3,(H,30,32,33)
InChIKeyFYFSUKQDVDPDRJ-UHFFFAOYSA-N
XLogP7.01
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine with MolForge

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Related Compounds

1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
3-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 9976219
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinazolin-2-amine
CID 10068521
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10316876
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10338944
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10384316
2-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10406635
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10429018
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinolin-2-amine
CID 16747960

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine?
The IUPAC name of N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine (CID 67339102) is N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine.
What is the SMILES notation for N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine?
The canonical SMILES for N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Oc5cccc(C(F)(F)F)c5)nccc34)ccc2n1.
What is the InChIKey of N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine?
The InChIKey is FYFSUKQDVDPDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)33-22)10-11-31-24(21)34-19-5-3-4-18(13-19)26(27,28)29/h3-14H,1-2H3,(H,30,32,33).
What are the key properties of N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine?
N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine has a molecular weight of 460.46 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)phenoxy]isoquinolin-5-yl]quinazolin-2-amine is sourced from PubChem (CID 67339102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).