6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

C27H22F3N5O — CID 24863163

IUPAC6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(OC)c(C(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C27H22F3N5O/c1-15-4-7-20-19(24(15)16-5-8-22-17(12-16)14-33-26(31-2)35-22)10-11-32-25(20)34-18-6-9-23(36-3)21(13-18)27(28,29)30/h4-14H,1-3H3,(H,32,34)(H,31,33,35)
InChIKeyJVGHSPVBXXBTSJ-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.97
Rot. Bonds5

About 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (PubChem CID 24863163) has the molecular formula C27H22F3N5O and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
PubChem CID24863163
Molecular FormulaC27H22F3N5O
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC Name6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(OC)c(C(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C27H22F3N5O/c1-15-4-7-20-19(24(15)16-5-8-22-17(12-16)14-33-26(31-2)35-22)10-11-32-25(20)34-18-6-9-23(36-3)21(13-18)27(28,29)30/h4-14H,1-3H3,(H,32,34)(H,31,33,35)
InChIKeyJVGHSPVBXXBTSJ-UHFFFAOYSA-N
XLogP6.97
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (CID 24863163) is 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(OC)c(C(F)(F)F)c5)nccc34)ccc2n1.
What is the InChIKey of 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The InChIKey is JVGHSPVBXXBTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-15-4-7-20-19(24(15)16-5-8-22-17(12-16)14-33-26(31-2)35-22)10-11-32-25(20)34-18-6-9-23(36-3)21(13-18)27(28,29)30/h4-14H,1-3H3,(H,32,34)(H,31,33,35).
What are the key properties of 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine has a molecular weight of 489.50 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-methoxy-3-(trifluoromethyl)anilino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 24863163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).