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

C26H20F3N5O — CID 24863160

IUPACN-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(OC(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C26H20F3N5O/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)34-22)10-11-31-24(21)33-18-4-3-5-19(13-18)35-26(27,28)29/h3-14H,1-2H3,(H,31,33)(H,30,32,34)
InChIKeyDHYCIOWQTUBBPV-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.84
Rot. Bonds5

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

N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine (PubChem CID 24863160) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
PubChem CID24863160
Molecular FormulaC26H20F3N5O
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC NameN-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(OC(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C26H20F3N5O/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)34-22)10-11-31-24(21)33-18-4-3-5-19(13-18)35-26(27,28)29/h3-14H,1-2H3,(H,31,33)(H,30,32,34)
InChIKeyDHYCIOWQTUBBPV-UHFFFAOYSA-N
XLogP6.84
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The IUPAC name of N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine (CID 24863160) is N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine.
What is the SMILES notation for N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The canonical SMILES for N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(OC(F)(F)F)c5)nccc34)ccc2n1.
What is the InChIKey of N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The InChIKey is DHYCIOWQTUBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)34-22)10-11-31-24(21)33-18-4-3-5-19(13-18)35-26(27,28)29/h3-14H,1-2H3,(H,31,33)(H,30,32,34).
What are the key properties of N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine has a molecular weight of 475.47 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine is sourced from PubChem (CID 24863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).