N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine

C26H21F3N6O — CID 24863320

IUPACN-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(OC)c(C(F)(F)F)c5)ncnc34)ccc2n1
InChIInChI=1S/C26H21F3N6O/c1-14-4-7-18-23(22(14)15-5-8-20-16(10-15)12-31-25(30-2)35-20)32-13-33-24(18)34-17-6-9-21(36-3)19(11-17)26(27,28)29/h4-13H,1-3H3,(H,30,31,35)(H,32,33,34)
InChIKeyDHSQXPQLYWPVJV-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.36
Rot. Bonds5

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine

N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine (PubChem CID 24863320) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine
PubChem CID24863320
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(OC)c(C(F)(F)F)c5)ncnc34)ccc2n1
InChIInChI=1S/C26H21F3N6O/c1-14-4-7-18-23(22(14)15-5-8-20-16(10-15)12-31-25(30-2)35-20)32-13-33-24(18)34-17-6-9-21(36-3)19(11-17)26(27,28)29/h4-13H,1-3H3,(H,30,31,35)(H,32,33,34)
InChIKeyDHSQXPQLYWPVJV-UHFFFAOYSA-N
XLogP6.36
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-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 N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine (CID 24863320) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine.
What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(OC)c(C(F)(F)F)c5)ncnc34)ccc2n1.
What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
The InChIKey is DHSQXPQLYWPVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-14-4-7-18-23(22(14)15-5-8-20-16(10-15)12-31-25(30-2)35-20)32-13-33-24(18)34-17-6-9-21(36-3)19(11-17)26(27,28)29/h4-13H,1-3H3,(H,30,31,35)(H,32,33,34).
What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine has a molecular weight of 490.49 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine is sourced from PubChem (CID 24863320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).