6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine

C27H22F3N5O — CID 69226226

IUPAC6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(N(C)c4ccc(OC)c(C(F)(F)F)c4)ccc4cnccc34)ccc2n1
InChIInChI=1S/C27H22F3N5O/c1-31-26-33-15-18-12-16(4-7-22(18)34-26)25-20-10-11-32-14-17(20)5-8-23(25)35(2)19-6-9-24(36-3)21(13-19)27(28,29)30/h4-15H,1-3H3,(H,31,33,34)
InChIKeyGMNZKTDQBQIVRO-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.68
Rot. Bonds5

About 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine

6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine (PubChem CID 69226226) has the molecular formula C27H22F3N5O and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine
PubChem CID69226226
Molecular FormulaC27H22F3N5O
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC Name6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(N(C)c4ccc(OC)c(C(F)(F)F)c4)ccc4cnccc34)ccc2n1
InChIInChI=1S/C27H22F3N5O/c1-31-26-33-15-18-12-16(4-7-22(18)34-26)25-20-10-11-32-14-17(20)5-8-23(25)35(2)19-6-9-24(36-3)21(13-19)27(28,29)30/h4-15H,1-3H3,(H,31,33,34)
InChIKeyGMNZKTDQBQIVRO-UHFFFAOYSA-N
XLogP6.68
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine (CID 69226226) is 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3c(N(C)c4ccc(OC)c(C(F)(F)F)c4)ccc4cnccc34)ccc2n1.
What is the InChIKey of 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine?
The InChIKey is GMNZKTDQBQIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-31-26-33-15-18-12-16(4-7-22(18)34-26)25-20-10-11-32-14-17(20)5-8-23(25)35(2)19-6-9-24(36-3)21(13-19)27(28,29)30/h4-15H,1-3H3,(H,31,33,34).
What are the key properties of 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine?
6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine has a molecular weight of 489.50 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]isoquinolin-5-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 69226226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).